<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08097492"
                        xFract="0.0711435"
                        y3="0.60053604"
                        yFract="0.0669476"
                        z3="5.38080173"
                        zFract="0.24958047"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36306247"
                        xFract="0.06994822"
                        y3="2.85382552"
                        yFract="0.31814372"
                        z3="5.50962365"
                        zFract="0.24819165"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64773184"
                        xFract="0.31799752"
                        y3="0.62323209"
                        yFract="0.06947775"
                        z3="5.51734274"
                        zFract="0.24857401"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9441801"
                        xFract="0.31911259"
                        y3="2.85991506"
                        yFract="0.31882258"
                        z3="5.70133679"
                        zFract="0.24977283"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18466344"
                        xFract="0.14099923"
                        y3="1.26380034"
                        yFract="0.14088813"
                        z3="7.56726825"
                        zFract="0.34837904"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51399004"
                        xFract="0.14225939"
                        y3="3.55510274"
                        yFract="0.39632192"
                        z3="7.73375507"
                        zFract="0.34856631"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81462824"
                        xFract="0.39486104"
                        y3="1.27032834"
                        yFract="0.14161587"
                        z3="7.73320092"
                        zFract="0.348603"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09773129"
                        xFract="0.39428737"
                        y3="3.51419163"
                        yFract="0.39176116"
                        z3="7.87684434"
                        zFract="0.34792582"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63350916"
                        xFract="0.06810667"
                        y3="5.0984894"
                        yFract="0.56837826"
                        z3="5.73527365"
                        zFract="0.25141623"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91753839"
                        xFract="0.06764608"
                        y3="7.34192858"
                        yFract="0.81847627"
                        z3="5.80302785"
                        zFract="0.24715894"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22766016"
                        xFract="0.31965201"
                        y3="5.08439016"
                        yFract="0.56680648"
                        z3="5.83737542"
                        zFract="0.24876838"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51355477"
                        xFract="0.31968586"
                        y3="7.32217261"
                        yFract="0.81627388"
                        z3="5.99479392"
                        zFract="0.24874279"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79954479"
                        xFract="0.14165069"
                        y3="5.80386458"
                        yFract="0.6470133"
                        z3="7.88747632"
                        zFract="0.34834904"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0775176"
                        xFract="0.14218049"
                        y3="8.01892631"
                        yFract="0.8939478"
                        z3="8.0503953"
                        zFract="0.3486436"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36926437"
                        xFract="0.39115448"
                        y3="5.78400097"
                        yFract="0.64479891"
                        z3="8.13290734"
                        zFract="0.35253923"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67547257"
                        xFract="0.39366637"
                        y3="8.0125195"
                        yFract="0.89323357"
                        z3="8.12247503"
                        zFract="0.3445564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21559462"
                        xFract="0.567034"
                        y3="0.60855158"
                        yFract="0.06784117"
                        z3="5.72139437"
                        zFract="0.25080988"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52071207"
                        xFract="0.56788389"
                        y3="2.86510058"
                        yFract="0.31940066"
                        z3="5.83069304"
                        zFract="0.24842865"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81582429"
                        xFract="0.81770973"
                        y3="0.62069351"
                        yFract="0.06919475"
                        z3="5.82154905"
                        zFract="0.24800886"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09360324"
                        xFract="0.81640016"
                        y3="2.86854102"
                        yFract="0.3197842"
                        z3="5.99272826"
                        zFract="0.24863869"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42258005"
                        xFract="0.64599379"
                        y3="1.28768244"
                        yFract="0.1435505"
                        z3="7.84890817"
                        zFract="0.34650429"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.73181488"
                        xFract="0.64898895"
                        y3="3.51276679"
                        yFract="0.39160232"
                        z3="8.04342776"
                        zFract="0.34818186"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98543848"
                        xFract="0.89440717"
                        y3="1.27551144"
                        yFract="0.14219368"
                        z3="7.9893879"
                        zFract="0.34575302"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27853178"
                        xFract="0.8947628"
                        y3="3.52003027"
                        yFract="0.39241205"
                        z3="8.12399247"
                        zFract="0.34461974"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.79955752"
                        xFract="0.56671939"
                        y3="5.11219216"
                        yFract="0.56990584"
                        z3="6.04906046"
                        zFract="0.25128157"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11262256"
                        xFract="0.57011421"
                        y3="7.33674683"
                        yFract="0.81789861"
                        z3="6.15790269"
                        zFract="0.24890932"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39741319"
                        xFract="0.81823307"
                        y3="5.10511186"
                        yFract="0.56911653"
                        z3="6.15426729"
                        zFract="0.24875771"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67717393"
                        xFract="0.81809893"
                        y3="7.33524207"
                        yFract="0.81773086"
                        z3="6.31056553"
                        zFract="0.24870978"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96942529"
                        xFract="0.64298044"
                        y3="5.77530998"
                        yFract="0.64383004"
                        z3="8.20840748"
                        zFract="0.34861075"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27293769"
                        xFract="0.64287135"
                        y3="8.04633425"
                        yFract="0.89700323"
                        z3="8.37610186"
                        zFract="0.34896331"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5855941"
                        xFract="0.89602251"
                        y3="5.77258473"
                        yFract="0.64352623"
                        z3="8.37235471"
                        zFract="0.34879636"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85674987"
                        xFract="0.89254819"
                        y3="8.04788575"
                        yFract="0.89717619"
                        z3="8.45587757"
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                  <atom elementType="I"
                        id="a65"
                        x3="3.30167002"
                        xFract="0.21203816"
                        y3="1.92894076"
                        yFract="0.21503781"
                        z3="9.91771293"
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                        y3="3.68187771"
                        yFract="0.41045476"
                        z3="10.27703481"
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                        x3="5.98907274"
                        xFract="0.21465081"
                        y3="6.55992799"
                        yFract="0.73129905"
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <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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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" 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 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31057"
                           zFract="0.24871001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96943"
                           xFract="0.64298089"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="8.20841"
                           zFract="0.34861086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27294"
                           xFract="0.64287181"
                           y3="8.04633"
                           yFract="0.89700276"
                           z3="8.3761"
                           zFract="0.34896322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58559"
                           xFract="0.89602238"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.37235"
                           zFract="0.34879616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85675"
                           xFract="0.89254797"
                           y3="8.04789"
                           yFract="0.89717666"
                           z3="8.45588"
                           zFract="0.3452666"/>
                     <atom elementType="I"
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                     <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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31057"
                           zFract="0.24871001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96943"
                           xFract="0.64298089"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="8.20841"
                           zFract="0.34861086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27294"
                           xFract="0.64287181"
                           y3="8.04633"
                           yFract="0.89700276"
                           z3="8.3761"
                           zFract="0.34896322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58559"
                           xFract="0.89602238"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.37235"
                           zFract="0.34879616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85675"
                           xFract="0.89254797"
                           y3="8.04789"
                           yFract="0.89717666"
                           z3="8.45588"
                           zFract="0.3452666"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.30167"
                           xFract="0.2120382"
                           y3="1.92894"
                           yFract="0.21503772"
                           z3="9.93771"
                           zFract="0.45581041"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.15275"
                           xFract="0.71900952"
                           y3="6.46603"
                           yFract="0.72083133"
                           z3="10.57507"
                           zFract="0.45562984"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.35653"
                           xFract="0.50665664"
                           y3="3.68188"
                           yFract="0.41045502"
                           z3="10.27703"
                           zFract="0.45718125"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98907"
                           xFract="0.21465043"
                           y3="6.55993"
                           yFract="0.73129927"
                           z3="8.92311"
                           zFract="0.39248364"/>
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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"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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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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                           z3="1.27381"
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                           y3="1.51089"
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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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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                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
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                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
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                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
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                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
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                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
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                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
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                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
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                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
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                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56837833"
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                           xFract="0.319652"
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                           yFract="0.56680646"
                           z3="5.83738"
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                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
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                           xFract="0.14165048"
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                           yFract="0.64701279"
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                           yFract="0.89394821"
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                           xFract="0.39115411"
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                           yFract="0.6447988"
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                           y3="8.01252"
                           yFract="0.89323363"
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                           yFract="0.41843362"
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
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                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
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                           x3="11.27853"
                           xFract="0.89476264"
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                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           id="a52"
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
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                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
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                           yFract="0.5699056"
                           z3="6.04906"
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                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
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                           y3="5.10511"
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                           y3="7.33524"
                           yFract="0.81773063"
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                           yFract="0.64383004"
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                           yFract="0.6435257"
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                  <formula concise="HCu64I3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
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                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
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                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
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                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
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                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
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                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
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                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
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                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
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                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
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                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
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                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
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                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
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                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
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                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
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                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
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                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
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                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <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"
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                           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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
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                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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"
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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"/>
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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"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
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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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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31057"
                           zFract="0.24871001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96943"
                           xFract="0.64298089"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="8.20841"
                           zFract="0.34861086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27294"
                           xFract="0.64287181"
                           y3="8.04633"
                           yFract="0.89700276"
                           z3="8.3761"
                           zFract="0.34896322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58559"
                           xFract="0.89602238"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.37235"
                           zFract="0.34879616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85675"
                           xFract="0.89254797"
                           y3="8.04789"
                           yFract="0.89717666"
                           z3="8.45588"
                           zFract="0.3452666"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.30167"
                           xFract="0.2120382"
                           y3="1.92894"
                           yFract="0.21503772"
                           z3="9.91771"
                           zFract="0.45486741"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.15275"
                           xFract="0.71900952"
                           y3="6.46603"
                           yFract="0.72083133"
                           z3="10.57507"
                           zFract="0.45562984"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.33653"
                           xFract="0.50472335"
                           y3="3.68188"
                           yFract="0.41045502"
                           z3="10.27703"
                           zFract="0.45723896"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98907"
                           xFract="0.21465043"
                           y3="6.55993"
                           yFract="0.73129927"
                           z3="8.92311"
                           zFract="0.39248364"/>
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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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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60054"
                           yFract="0.06694804"
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                           z3="5.50962"
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                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
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                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
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                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
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                           z3="7.73376"
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                           yFract="0.14161605"
                           z3="7.7332"
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                           yFract="0.39176098"
                           z3="7.87684"
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                           y3="5.99601"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56837833"
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                           yFract="0.81847643"
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                           yFract="0.56680646"
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                           y3="7.32217"
                           yFract="0.81627359"
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                           yFract="0.64701279"
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                     <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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31057"
                           zFract="0.24871001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96943"
                           xFract="0.64298089"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="8.20841"
                           zFract="0.34861086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27294"
                           xFract="0.64287181"
                           y3="8.04633"
                           yFract="0.89700276"
                           z3="8.3761"
                           zFract="0.34896322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58559"
                           xFract="0.89602238"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.37235"
                           zFract="0.34879616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85675"
                           xFract="0.89254797"
                           y3="8.04789"
                           yFract="0.89717666"
                           z3="8.45588"
                           zFract="0.3452666"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.30167"
                           xFract="0.2120382"
                           y3="1.92894"
                           yFract="0.21503772"
                           z3="9.91771"
                           zFract="0.45486741"/>
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                           id="a66"
                           x3="11.15275"
                           xFract="0.71900952"
                           y3="6.46603"
                           yFract="0.72083133"
                           z3="10.57507"
                           zFract="0.45562984"/>
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                           id="a67"
                           x3="7.35653"
                           xFract="0.50776726"
                           y3="3.66188"
                           yFract="0.40822542"
                           z3="10.27703"
                           zFract="0.45721466"/>
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                           id="a68"
                           x3="5.98907"
                           xFract="0.21465043"
                           y3="6.55993"
                           yFract="0.73129927"
                           z3="8.92311"
                           zFract="0.39248364"/>
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                  <formula concise="HCu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
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                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
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                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
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                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
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                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
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                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
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                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
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                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
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                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
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                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
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                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
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                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
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                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
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                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
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                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
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                           xFract="0.99343372"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
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                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
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                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
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                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
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                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
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                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
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                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
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                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
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                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
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                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
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                           id="a28"
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                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
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                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
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                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
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                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
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                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
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                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
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                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
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                     <atom elementType="Cu"
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                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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"
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12248"
                           zFract="0.34455664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31057"
                           zFract="0.24871001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96943"
                           xFract="0.64298089"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="8.20841"
                           zFract="0.34861086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27294"
                           xFract="0.64287181"
                           y3="8.04633"
                           yFract="0.89700276"
                           z3="8.3761"
                           zFract="0.34896322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58559"
                           xFract="0.89602238"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.37235"
                           zFract="0.34879616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85675"
                           xFract="0.89254797"
                           y3="8.04789"
                           yFract="0.89717666"
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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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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">1099.902917 904.488647 793.793658 107.779700 102.920897 101.846123 56.020628 47.170849 42.149031 37.670870 35.829181 9.976397</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">-92.37972593</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.35861216</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-92.37268801</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1236</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2720207E-03</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="1.08097"
                        xFract="0.0711428"
                        y3="0.60054"
                        yFract="0.06694804"
                        z3="5.3808"
                        zFract="0.2495804"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36306"
                        xFract="0.06994773"
                        y3="2.85383"
                        yFract="0.31814422"
                        z3="5.50962"
                        zFract="0.24819148"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64773"
                        xFract="0.31799746"
                        y3="0.62323"
                        yFract="0.06947752"
                        z3="5.51734"
                        zFract="0.24857389"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94418"
                        xFract="0.31911231"
                        y3="2.85992"
                        yFract="0.31882313"
                        z3="5.70134"
                        zFract="0.24977297"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18466"
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                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 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 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
               </bondArray>
               <formula concise="HCu64I3">
                  <atomArray count="1 64 3" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4447.657409999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
