<?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">2025-09-03T17:16:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06332815"
                        xFract="0.06945715"
                        y3="0.60018548"
                        yFract="0.06690852"
                        z3="5.36425428"
                        zFract="0.24885177"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36166057"
                        xFract="0.06949769"
                        y3="2.8594983"
                        yFract="0.31877612"
                        z3="5.52340593"
                        zFract="0.24883605"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65026072"
                        xFract="0.31899043"
                        y3="0.60975395"
                        yFract="0.06797521"
                        z3="5.5457266"
                        zFract="0.24992751"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93326357"
                        xFract="0.31808213"
                        y3="2.85946879"
                        yFract="0.31877283"
                        z3="5.67389551"
                        zFract="0.24851123"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19833062"
                        xFract="0.13998789"
                        y3="1.30580331"
                        yFract="0.14557061"
                        z3="7.51958844"
                        zFract="0.34602137"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48446541"
                        xFract="0.14071964"
                        y3="3.53143611"
                        yFract="0.39368357"
                        z3="7.73088104"
                        zFract="0.34855552"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80841291"
                        xFract="0.39382211"
                        y3="1.27821812"
                        yFract="0.14249542"
                        z3="7.72536209"
                        zFract="0.34823816"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12465646"
                        xFract="0.3959986"
                        y3="3.53024531"
                        yFract="0.39355082"
                        z3="7.89402358"
                        zFract="0.34863131"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62554104"
                        xFract="0.0675919"
                        y3="5.09388902"
                        yFract="0.56786541"
                        z3="5.69602951"
                        zFract="0.24959656"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.22293278"
                        xFract="0.56767556"
                        y3="0.60977216"
                        yFract="0.06797724"
                        z3="5.70306108"
                        zFract="0.24992226"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.92224785"
                        xFract="0.06760869"
                        y3="7.35079978"
                        yFract="0.81946523"
                        z3="5.8556984"
                        zFract="0.24961393"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.50498375"
                        xFract="0.56668794"
                        y3="2.85925844"
                        yFract="0.31874938"
                        z3="5.8380513"
                        zFract="0.24883073"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.22842767"
                        xFract="0.31920106"
                        y3="5.09384686"
                        yFract="0.56786071"
                        z3="5.85589453"
                        zFract="0.24962354"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.8123273"
                        xFract="0.81849953"
                        y3="0.60038355"
                        yFract="0.0669306"
                        z3="5.83803423"
                        zFract="0.24883014"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.50746814"
                        xFract="0.31806917"
                        y3="7.34069068"
                        yFract="0.81833827"
                        z3="5.98996427"
                        zFract="0.24850171"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.10811589"
                        xFract="0.8183891"
                        y3="2.85798691"
                        yFract="0.31860763"
                        z3="5.9661872"
                        zFract="0.24736304"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.8025024"
                        xFract="0.14347043"
                        y3="5.77624324"
                        yFract="0.64393408"
                        z3="7.82006181"
                        zFract="0.34520807"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.42624625"
                        xFract="0.64526438"
                        y3="1.30719944"
                        yFract="0.14572625"
                        z3="7.83934763"
                        zFract="0.34601034"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.07321683"
                        xFract="0.14060431"
                        y3="8.03982356"
                        yFract="0.89627742"
                        z3="8.04970156"
                        zFract="0.3485884"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.70462202"
                        xFract="0.64579773"
                        y3="3.52289868"
                        yFract="0.39273182"
                        z3="8.00294482"
                        zFract="0.34633465"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39856909"
                        xFract="0.39588579"
                        y3="5.74981144"
                        yFract="0.64098747"
                        z3="8.0498084"
                        zFract="0.34859369"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98451939"
                        xFract="0.89231716"
                        y3="1.3115483"
                        yFract="0.14621106"
                        z3="8.00316477"
                        zFract="0.34634506"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.68140416"
                        xFract="0.39372335"
                        y3="8.02181868"
                        yFract="0.89427024"
                        z3="8.20105825"
                        zFract="0.34822892"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25475225"
                        xFract="0.89228118"
                        y3="3.5233254"
                        yFract="0.39277939"
                        z3="8.15823257"
                        zFract="0.34629726"/>
                  <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="8.7979541"
                        xFract="0.56666687"
                        y3="5.1103468"
                        yFract="0.56970012"
                        z3="5.99718051"
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                        id="a58"
                        x3="10.09443681"
                        xFract="0.56768542"
                        y3="7.34882786"
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                        z3="6.17827935"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40338587"
                        xFract="0.81846632"
                        y3="5.11130832"
                        yFract="0.56980731"
                        z3="6.15641795"
                        zFract="0.24883153"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68430357"
                        xFract="0.81846573"
                        y3="7.34104752"
                        yFract="0.81837805"
                        z3="6.30686133"
                        zFract="0.24850486"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97377313"
                        xFract="0.6450811"
                        y3="5.74504986"
                        yFract="0.64045665"
                        z3="8.15237132"
                        zFract="0.34600666"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24939047"
                        xFract="0.64191145"
                        y3="8.02263075"
                        yFract="0.89436077"
                        z3="8.35753535"
                        zFract="0.34819544"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.54486517"
                        xFract="0.89325929"
                        y3="5.75144663"
                        yFract="0.64116976"
                        z3="8.36383424"
                        zFract="0.34854745"/>
                  <atom elementType="Cu"
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                        y3="8.04129666"
                        yFract="0.89644164"
                        z3="8.52653652"
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                        x3="4.66242166"
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               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <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 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06333"
                           xFract="0.06945708"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.36425"
                           zFract="0.24885156"/>
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                           id="a10"
                           x3="2.36166"
                           xFract="0.06949754"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.52341"
                           zFract="0.24883624"/>
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                           id="a11"
                           x3="3.65026"
                           xFract="0.31899058"
                           y3="0.60975"
                           yFract="0.06797477"
                           z3="5.54573"
                           zFract="0.24992768"/>
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                           id="a12"
                           x3="4.93326"
                           xFract="0.31808172"
                           y3="2.85947"
                           yFract="0.31877296"
                           z3="5.6739"
                           zFract="0.24851145"/>
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                           id="a13"
                           x3="2.19833"
                           xFract="0.13998801"
                           y3="1.3058"
                           yFract="0.14557024"
                           z3="7.51959"
                           zFract="0.34602145"/>
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                           id="a14"
                           x3="3.48447"
                           xFract="0.14071987"
                           y3="3.53144"
                           yFract="0.393684"
                           z3="7.73088"
                           zFract="0.34855545"/>
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                           id="a15"
                           x3="4.80841"
                           xFract="0.39382172"
                           y3="1.27822"
                           yFract="0.14249563"
                           z3="7.72536"
                           zFract="0.34823807"/>
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                           id="a16"
                           x3="6.12466"
                           xFract="0.39599868"
                           y3="3.53025"
                           yFract="0.39355134"
                           z3="7.89402"
                           zFract="0.34863112"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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>
                     <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="1.06261"
                           xFract="0.06935805"
                           y3="0.60072"
                           yFract="0.06696811"
                           z3="5.36525"
                           zFract="0.2488999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3608"
                           xFract="0.06940219"
                           y3="2.85972"
                           yFract="0.31880083"
                           z3="5.52436"
                           zFract="0.24888315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65051"
                           xFract="0.31902141"
                           y3="0.60963"
                           yFract="0.06796139"
                           z3="5.54524"
                           zFract="0.24990405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93331"
                           xFract="0.31809488"
                           y3="2.85932"
                           yFract="0.31875624"
                           z3="5.6738"
                           zFract="0.24850684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19853"
                           xFract="0.14001012"
                           y3="1.30575"
                           yFract="0.14556467"
                           z3="7.51895"
                           zFract="0.34599078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48455"
                           xFract="0.1407376"
                           y3="3.53126"
                           yFract="0.39366394"
                           z3="7.73079"
                           zFract="0.34855128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80844"
                           xFract="0.39382573"
                           y3="1.2782"
                           yFract="0.1424934"
                           z3="7.7254"
                           zFract="0.3482399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12373"
                           xFract="0.39587713"
                           y3="3.53082"
                           yFract="0.39361489"
                           z3="7.89363"
                           zFract="0.34861447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62538"
                           xFract="0.0675835"
                           y3="5.09376"
                           yFract="0.56785103"
                           z3="5.69629"
                           zFract="0.24960952"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2235"
                           xFract="0.5677033"
                           y3="0.61026"
                           yFract="0.06803162"
                           z3="5.70366"
                           zFract="0.24994805"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92228"
                           xFract="0.06760179"
                           y3="7.35098"
                           yFract="0.81948532"
                           z3="5.85596"
                           zFract="0.24962587"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50527"
                           xFract="0.56667776"
                           y3="2.85994"
                           yFract="0.31882536"
                           z3="5.83741"
                           zFract="0.24879853"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22847"
                           xFract="0.31920831"
                           y3="5.09379"
                           yFract="0.56785437"
                           z3="5.85619"
                           zFract="0.24963744"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81234"
                           xFract="0.8185265"
                           y3="0.59992"
                           yFract="0.06687892"
                           z3="5.83664"
                           zFract="0.24876514"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50764"
                           xFract="0.31808304"
                           y3="7.34074"
                           yFract="0.81834377"
                           z3="5.98988"
                           zFract="0.24849716"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10875"
                           xFract="0.81845911"
                           y3="2.85783"
                           yFract="0.31859014"
                           z3="5.96297"
                           zFract="0.24720978"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80258"
                           xFract="0.14348144"
                           y3="5.77618"
                           yFract="0.64392703"
                           z3="7.82023"
                           zFract="0.34521588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42768"
                           xFract="0.64536018"
                           y3="1.30797"
                           yFract="0.14581215"
                           z3="7.84253"
                           zFract="0.34615496"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07332"
                           xFract="0.14061059"
                           y3="8.03989"
                           yFract="0.89628483"
                           z3="8.04961"
                           zFract="0.34858367"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70556"
                           xFract="0.64594275"
                           y3="3.52192"
                           yFract="0.39262272"
                           z3="8.00894"
                           zFract="0.34661625"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39761"
                           xFract="0.39576095"
                           y3="5.75039"
                           yFract="0.64105197"
                           z3="8.04937"
                           zFract="0.34857482"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9846"
                           xFract="0.89241759"
                           y3="1.30988"
                           yFract="0.14602508"
                           z3="8.00477"
                           zFract="0.3464233"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68144"
                           xFract="0.39372952"
                           y3="8.02177"
                           yFract="0.89426481"
                           z3="8.20105"
                           zFract="0.34822851"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2580"
                           xFract="0.89260764"
                           y3="3.5231"
                           yFract="0.39275426"
                           z3="8.1586"
                           zFract="0.34630559"/>
                     <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="8.7975"
                           xFract="0.56665612"
                           y3="5.10975"
                           yFract="0.56963359"
                           z3="5.99651"
                           zFract="0.24881385"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56771276"
                           y3="7.34808"
                           yFract="0.81916203"
                           z3="6.1788"
                           zFract="0.24992859"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40392"
                           xFract="0.81849787"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15488"
                           zFract="0.24875687"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68415"
                           xFract="0.81845297"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="6.30729"
                           zFract="0.24852558"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97385"
                           xFract="0.64514683"
                           y3="5.7440"
                           yFract="0.64033961"
                           z3="8.15487"
                           zFract="0.346126"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24959"
                           xFract="0.64193078"
                           y3="8.02263"
                           yFract="0.89436069"
                           z3="8.35737"
                           zFract="0.34818707"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54588"
                           xFract="0.89331278"
                           y3="5.75225"
                           yFract="0.64125932"
                           z3="8.36376"
                           zFract="0.34853968"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85837"
                           xFract="0.89313882"
                           y3="8.04007"
                           yFract="0.89630489"
                           z3="8.52631"
                           zFract="0.34859573"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6625"
                           xFract="0.30036511"
                           y3="2.70719"
                           yFract="0.30179683"
                           z3="10.04304"
                           zFract="0.45555022"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23706"
                           xFract="0.30052155"
                           y3="7.18598"
                           yFract="0.80109116"
                           z3="10.35864"
                           zFract="0.45552163"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41236"
                           xFract="0.80077673"
                           y3="7.18621"
                           yFract="0.8011168"
                           z3="10.67431"
                           zFract="0.45547157"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.78138"
                           xFract="0.7371827"
                           y3="2.01086"
                           yFract="0.22417014"
                           z3="8.99924"
                           zFract="0.39561334"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.08163"
                           xFract="0.74048518"
                           y3="4.21477"
                           yFract="0.46986145"
                           z3="9.10177"
                           zFract="0.39301493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                  <formula concise="H2Cu64I3">
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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>
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                           z3="1.43209"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60232"
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                           z3="5.36825"
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                           yFract="0.31887553"
                           z3="5.52722"
                           zFract="0.24902432"/>
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                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.5438"
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                           y3="2.85888"
                           yFract="0.31870719"
                           z3="5.67351"
                           zFract="0.24849353"/>
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                           yFract="0.39360708"
                           z3="7.7305"
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                           y3="1.27814"
                           yFract="0.14248671"
                           z3="7.72552"
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                           yFract="0.39380775"
                           z3="7.89246"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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="1.05618"
                           xFract="0.06846995"
                           y3="0.60552"
                           yFract="0.06750321"
                           z3="5.37423"
                           zFract="0.24933384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35305"
                           xFract="0.06854198"
                           y3="2.86172"
                           yFract="0.31902379"
                           z3="5.53295"
                           zFract="0.24930718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65272"
                           xFract="0.31929557"
                           y3="0.60854"
                           yFract="0.06783988"
                           z3="5.5409"
                           zFract="0.24969487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9337"
                           xFract="0.31820644"
                           y3="2.85799"
                           yFract="0.31860797"
                           z3="5.67292"
                           zFract="0.24846645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20035"
                           xFract="0.14021548"
                           y3="1.30522"
                           yFract="0.14550558"
                           z3="7.51323"
                           zFract="0.34571672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4853"
                           xFract="0.14089617"
                           y3="3.52971"
                           yFract="0.39349114"
                           z3="7.72993"
                           zFract="0.34851115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80865"
                           xFract="0.39385603"
                           y3="1.27802"
                           yFract="0.14247333"
                           z3="7.72575"
                           zFract="0.3482561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11536"
                           xFract="0.3947804"
                           y3="3.5360"
                           yFract="0.39419235"
                           z3="7.89011"
                           zFract="0.348464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06750415"
                           y3="5.09263"
                           yFract="0.56772506"
                           z3="5.69866"
                           zFract="0.2497274"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22856"
                           xFract="0.56794697"
                           y3="0.61468"
                           yFract="0.06852437"
                           z3="5.70903"
                           zFract="0.25017926"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9226"
                           xFract="0.06754498"
                           y3="7.35256"
                           yFract="0.81966146"
                           z3="5.85831"
                           zFract="0.24973311"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50781"
                           xFract="0.56658122"
                           y3="2.8661"
                           yFract="0.31951208"
                           z3="5.83163"
                           zFract="0.24850839"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22881"
                           xFract="0.31926783"
                           y3="5.09331"
                           yFract="0.56780086"
                           z3="5.85888"
                           zFract="0.2497641"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81244"
                           xFract="0.81876718"
                           y3="0.59576"
                           yFract="0.06641517"
                           z3="5.82411"
                           zFract="0.24818101"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50916"
                           xFract="0.31820554"
                           y3="7.34118"
                           yFract="0.81839282"
                           z3="5.98908"
                           zFract="0.24845432"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11446"
                           xFract="0.81908881"
                           y3="2.85643"
                           yFract="0.31843407"
                           z3="5.93398"
                           zFract="0.24582878"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80325"
                           xFract="0.14357897"
                           y3="5.77559"
                           yFract="0.64386126"
                           z3="7.82174"
                           zFract="0.34528613"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44054"
                           xFract="0.64622012"
                           y3="1.31487"
                           yFract="0.14658136"
                           z3="7.87122"
                           zFract="0.34745905"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07428"
                           xFract="0.14066841"
                           y3="8.04052"
                           yFract="0.89635506"
                           z3="8.04878"
                           zFract="0.34854072"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71401"
                           xFract="0.64724879"
                           y3="3.51311"
                           yFract="0.39164058"
                           z3="8.06294"
                           zFract="0.34915266"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38901"
                           xFract="0.39464199"
                           y3="5.75557"
                           yFract="0.64162943"
                           z3="8.04539"
                           zFract="0.34840333"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98529"
                           xFract="0.89331726"
                           y3="1.29488"
                           yFract="0.14435288"
                           z3="8.01917"
                           zFract="0.34712531"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68175"
                           xFract="0.39378336"
                           y3="8.02134"
                           yFract="0.89421688"
                           z3="8.20099"
                           zFract="0.3482255"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28723"
                           xFract="0.89554865"
                           y3="3.52102"
                           yFract="0.39252239"
                           z3="8.16194"
                           zFract="0.3463822"/>
                     <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="8.79346"
                           xFract="0.56656213"
                           y3="5.10441"
                           yFract="0.56903829"
                           z3="5.99051"
                           zFract="0.24855153"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09299"
                           xFract="0.56796193"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="6.1835"
                           zFract="0.25016522"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40871"
                           xFract="0.81877875"
                           y3="5.11495"
                           yFract="0.57021328"
                           z3="6.14099"
                           zFract="0.24808266"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68281"
                           xFract="0.81834065"
                           y3="7.3407"
                           yFract="0.81833931"
                           z3="6.31119"
                           zFract="0.24871385"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97456"
                           xFract="0.64573912"
                           y3="5.73457"
                           yFract="0.63928836"
                           z3="8.17736"
                           zFract="0.3472001"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25136"
                           xFract="0.64210021"
                           y3="8.02266"
                           yFract="0.89436403"
                           z3="8.35586"
                           zFract="0.34811072"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55499"
                           xFract="0.89378912"
                           y3="5.75953"
                           yFract="0.64207089"
                           z3="8.36311"
                           zFract="0.34847059"/>
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                           id="a64"
                           x3="13.85638"
                           xFract="0.89355785"
                           y3="8.02906"
                           yFract="0.8950775"
                           z3="8.52422"
                           zFract="0.34852132"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66317"
                           xFract="0.3004332"
                           y3="2.70713"
                           yFract="0.30179014"
                           z3="10.0398"
                           zFract="0.45539562"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23751"
                           xFract="0.30060614"
                           y3="7.18524"
                           yFract="0.80100867"
                           z3="10.35552"
                           zFract="0.45537446"/>
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                           id="a67"
                           x3="12.4128"
                           xFract="0.80077317"
                           y3="7.18704"
                           yFract="0.80120933"
                           z3="10.66947"
                           zFract="0.45524071"/>
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                           id="a68"
                           x3="8.7531"
                           xFract="0.73479054"
                           y3="2.00471"
                           yFract="0.22348454"
                           z3="8.96394"
                           zFract="0.39404084"/>
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                           id="a69"
                           x3="10.05558"
                           xFract="0.73635722"
                           y3="4.24376"
                           yFract="0.47309325"
                           z3="9.08926"
                           zFract="0.39245184"/>
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                  <formula concise="H2Cu64I3">
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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"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04761"
                           xFract="0.06728558"
                           y3="0.61193"
                           yFract="0.0682178"
                           z3="5.38621"
                           zFract="0.24991271"/>
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                           x3="2.34273"
                           xFract="0.06739613"
                           y3="2.86439"
                           yFract="0.31932145"
                           z3="5.5444"
                           zFract="0.24987237"/>
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                           x3="3.65566"
                           xFract="0.31966028"
                           y3="0.60709"
                           yFract="0.06767823"
                           z3="5.53512"
                           zFract="0.24941628"/>
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                           x3="4.93421"
                           xFract="0.31835458"
                           y3="2.85621"
                           yFract="0.31840954"
                           z3="5.67175"
                           zFract="0.24841278"/>
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                           x3="2.20276"
                           xFract="0.14048732"
                           y3="1.30452"
                           yFract="0.14542755"
                           z3="7.5056"
                           zFract="0.34535118"/>
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                           xFract="0.14110682"
                           y3="3.52764"
                           yFract="0.39326038"
                           z3="7.72879"
                           zFract="0.348458"/>
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                           id="a15"
                           x3="4.80894"
                           xFract="0.39389739"
                           y3="1.27778"
                           yFract="0.14244658"
                           z3="7.72623"
                           zFract="0.34827829"/>
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                           xFract="0.39331749"
                           y3="3.5429"
                           yFract="0.39496156"
                           z3="7.88542"
                           zFract="0.34826358"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.41843362"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.06739895"
                           y3="5.09113"
                           yFract="0.56755784"
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                           y3="0.62056"
                           yFract="0.06917987"
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                           yFract="0.8198978"
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                           zFract="0.24987638"/>
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                           xFract="0.56645259"
                           y3="2.8743"
                           yFract="0.32042621"
                           z3="5.82392"
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                           xFract="0.31934839"
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                           yFract="0.5677284"
                           z3="5.86246"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05197"
                           xFract="0.06788807"
                           y3="0.60867"
                           yFract="0.06785437"
                           z3="5.38011"
                           zFract="0.24961796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34798"
                           xFract="0.06797914"
                           y3="2.86303"
                           yFract="0.31916983"
                           z3="5.53857"
                           zFract="0.24958461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65416"
                           xFract="0.31947419"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53806"
                           zFract="0.24955799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93395"
                           xFract="0.31827947"
                           y3="2.85711"
                           yFract="0.31850987"
                           z3="5.67235"
                           zFract="0.24844032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20153"
                           xFract="0.14034843"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.50948"
                           zFract="0.34553707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48579"
                           xFract="0.14100018"
                           y3="3.52869"
                           yFract="0.39337743"
                           z3="7.72937"
                           zFract="0.34848504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8088"
                           xFract="0.39387719"
                           y3="1.2779"
                           yFract="0.14245996"
                           z3="7.72599"
                           zFract="0.34826718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10987"
                           xFract="0.39406201"
                           y3="3.53938"
                           yFract="0.39456915"
                           z3="7.88781"
                           zFract="0.34836575"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62295"
                           xFract="0.06745189"
                           y3="5.0919"
                           yFract="0.56764368"
                           z3="5.70021"
                           zFract="0.24980447"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23187"
                           xFract="0.56810645"
                           y3="0.61757"
                           yFract="0.06884654"
                           z3="5.71254"
                           zFract="0.25033038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92281"
                           xFract="0.06750753"
                           y3="7.3536"
                           yFract="0.8197774"
                           z3="5.85985"
                           zFract="0.24980338"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50947"
                           xFract="0.56651789"
                           y3="2.87013"
                           yFract="0.31996134"
                           z3="5.82784"
                           zFract="0.24831817"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22903"
                           xFract="0.31930687"
                           y3="5.09299"
                           yFract="0.56776519"
                           z3="5.86064"
                           zFract="0.24984698"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81251"
                           xFract="0.81892499"
                           y3="0.59304"
                           yFract="0.06611194"
                           z3="5.8159"
                           zFract="0.24779826"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51015"
                           xFract="0.31828513"
                           y3="7.34147"
                           yFract="0.81842515"
                           z3="5.98856"
                           zFract="0.24842646"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1182"
                           xFract="0.81950142"
                           y3="2.85551"
                           yFract="0.31833151"
                           z3="5.9150"
                           zFract="0.24492462"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80369"
                           xFract="0.14364316"
                           y3="5.7752"
                           yFract="0.64381778"
                           z3="7.82273"
                           zFract="0.34533219"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44897"
                           xFract="0.64678456"
                           y3="1.31938"
                           yFract="0.14708414"
                           z3="7.8900"
                           zFract="0.34831267"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0749"
                           xFract="0.14070502"
                           y3="8.04094"
                           yFract="0.89640188"
                           z3="8.04824"
                           zFract="0.34851277"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71955"
                           xFract="0.64810473"
                           y3="3.50734"
                           yFract="0.39099734"
                           z3="8.09829"
                           zFract="0.35081305"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38337"
                           xFract="0.39390855"
                           y3="5.75896"
                           yFract="0.64200735"
                           z3="8.04279"
                           zFract="0.34829135"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98575"
                           xFract="0.89390704"
                           y3="1.28506"
                           yFract="0.14325815"
                           z3="8.0286"
                           zFract="0.34758501"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68196"
                           xFract="0.39381921"
                           y3="8.02106"
                           yFract="0.89418566"
                           z3="8.20095"
                           zFract="0.34822348"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30637"
                           xFract="0.89747377"
                           y3="3.51967"
                           yFract="0.39237189"
                           z3="8.16412"
                           zFract="0.34643201"/>
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                           xFract="0.66843401"
                           y3="5.99601"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
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                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
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                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56650033"
                           y3="5.10091"
                           yFract="0.56864811"
                           z3="5.98657"
                           zFract="0.24837925"/>
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                           xFract="0.56812521"
                           y3="7.33691"
                           yFract="0.8179168"
                           z3="6.18657"
                           zFract="0.2503198"/>
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                           xFract="0.81896192"
                           y3="5.1171"
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                           z3="6.1319"
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                           zFract="0.24883652"/>
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                           z3="8.19208"
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                           yFract="0.89436515"
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                           zFract="0.34806067"/>
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                           xFract="0.89410188"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05057"
                           xFract="0.06773219"
                           y3="0.60904"
                           yFract="0.06789562"
                           z3="5.38093"
                           zFract="0.24966005"/>
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                           x3="2.34838"
                           xFract="0.06801337"
                           y3="2.86311"
                           yFract="0.31917875"
                           z3="5.53719"
                           zFract="0.24951825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65502"
                           xFract="0.31958176"
                           y3="0.60739"
                           yFract="0.06771168"
                           z3="5.5369"
                           zFract="0.24950155"/>
                     <atom elementType="Cu"
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                           x3="4.93337"
                           xFract="0.31825284"
                           y3="2.85658"
                           yFract="0.31845079"
                           z3="5.67147"
                           zFract="0.24840139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20305"
                           xFract="0.14060975"
                           y3="1.30282"
                           yFract="0.14523803"
                           z3="7.50937"
                           zFract="0.34553094"/>
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                           x3="3.48845"
                           xFract="0.14125619"
                           y3="3.52871"
                           yFract="0.39337966"
                           z3="7.72972"
                           zFract="0.34849383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81031"
                           xFract="0.39406147"
                           y3="1.27721"
                           yFract="0.14238304"
                           z3="7.72561"
                           zFract="0.34824606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11008"
                           xFract="0.39403789"
                           y3="3.54018"
                           yFract="0.39465834"
                           z3="7.88599"
                           zFract="0.348278"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.09159"
                           yFract="0.56760912"
                           z3="5.70021"
                           zFract="0.24980273"/>
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                           y3="0.61936"
                           yFract="0.06904609"
                           z3="5.71634"
                           zFract="0.25049876"/>
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                           x3="4.92339"
                           xFract="0.06758026"
                           y3="7.3533"
                           yFract="0.81974395"
                           z3="5.85989"
                           zFract="0.24980409"/>
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                           x3="7.51216"
                           xFract="0.56677681"
                           y3="2.87015"
                           yFract="0.31996357"
                           z3="5.83301"
                           zFract="0.24855414"/>
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                           xFract="0.31919858"
                           y3="5.09353"
                           yFract="0.56782539"
                           z3="5.86017"
                           zFract="0.24982626"/>
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                           x3="8.81094"
                           xFract="0.81872769"
                           y3="0.59386"
                           yFract="0.06620336"
                           z3="5.81767"
                           zFract="0.24788487"/>
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                           x3="7.51025"
                           xFract="0.31824982"
                           y3="7.34228"
                           yFract="0.81851545"
                           z3="5.98781"
                           zFract="0.24838946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11648"
                           xFract="0.81930961"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.91998"
                           zFract="0.24516362"/>
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                           id="a41"
                           x3="4.80389"
                           xFract="0.14366916"
                           y3="5.77508"
                           yFract="0.6438044"
                           z3="7.82339"
                           zFract="0.34536293"/>
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                           x3="7.4477"
                           xFract="0.64666235"
                           y3="1.31937"
                           yFract="0.14708302"
                           z3="7.89171"
                           zFract="0.34839697"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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.10">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04616"
                           xFract="0.06724037"
                           y3="0.61022"
                           yFract="0.06802717"
                           z3="5.38353"
                           zFract="0.24979339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34961"
                           xFract="0.06811838"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="5.53283"
                           zFract="0.24930871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6577"
                           xFract="0.31991634"
                           y3="0.60603"
                           yFract="0.06756007"
                           z3="5.53325"
                           zFract="0.249324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93156"
                           xFract="0.31817172"
                           y3="2.85489"
                           yFract="0.31826239"
                           z3="5.66869"
                           zFract="0.24827836"/>
                     <atom elementType="Cu"
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                           x3="2.20783"
                           xFract="0.14143332"
                           y3="1.29631"
                           yFract="0.1445123"
                           z3="7.50903"
                           zFract="0.34551199"/>
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                           id="a14"
                           x3="3.49684"
                           xFract="0.14206499"
                           y3="3.52875"
                           yFract="0.39338412"
                           z3="7.73083"
                           zFract="0.34852189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8151"
                           xFract="0.394645"
                           y3="1.27504"
                           yFract="0.14214112"
                           z3="7.72443"
                           zFract="0.34818022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11073"
                           xFract="0.39396078"
                           y3="3.5427"
                           yFract="0.39493927"
                           z3="7.88024"
                           zFract="0.3480008"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0678352"
                           y3="5.09062"
                           yFract="0.56750098"
                           z3="5.70021"
                           zFract="0.24979728"/>
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                           x3="6.24307"
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                           y3="0.62501"
                           yFract="0.06967595"
                           z3="5.72831"
                           zFract="0.25102918"/>
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                           xFract="0.06781128"
                           y3="7.35236"
                           yFract="0.81963916"
                           z3="5.86002"
                           zFract="0.24980645"/>
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                           x3="7.52065"
                           xFract="0.5675936"
                           y3="2.87022"
                           yFract="0.31997137"
                           z3="5.84931"
                           zFract="0.24929806"/>
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                           x3="6.22566"
                           xFract="0.31885561"
                           y3="5.09525"
                           yFract="0.56801713"
                           z3="5.8587"
                           zFract="0.24976146"/>
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                           x3="8.80599"
                           xFract="0.81810426"
                           y3="0.59647"
                           yFract="0.06649432"
                           z3="5.82326"
                           zFract="0.24815836"/>
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                           xFract="0.31813804"
                           y3="7.34485"
                           yFract="0.81880195"
                           z3="5.98545"
                           zFract="0.24827297"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11107"
                           xFract="0.81870503"
                           y3="2.85744"
                           yFract="0.31854666"
                           z3="5.9357"
                           zFract="0.24591797"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80451"
                           xFract="0.14374908"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="7.82547"
                           zFract="0.34545981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4437"
                           xFract="0.64627903"
                           y3="1.31931"
                           yFract="0.14707633"
                           z3="7.89709"
                           zFract="0.34866228"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07624"
                           xFract="0.14092506"
                           y3="8.03931"
                           yFract="0.89622017"
                           z3="8.04907"
                           zFract="0.34855076"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7306"
                           xFract="0.64785179"
                           y3="3.53113"
                           yFract="0.39364945"
                           z3="8.13111"
                           zFract="0.35228888"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38228"
                           xFract="0.3939098"
                           y3="5.75704"
                           yFract="0.64179331"
                           z3="8.0349"
                           zFract="0.3479257"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00899"
                           xFract="0.89709478"
                           y3="1.26811"
                           yFract="0.14136857"
                           z3="8.02436"
                           zFract="0.34734634"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68616"
                           xFract="0.39432738"
                           y3="8.01922"
                           yFract="0.89398054"
                           z3="8.19931"
                           zFract="0.34813711"/>
                     <atom elementType="Cu"
                           id="a48"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04812"
                           xFract="0.06748314"
                           y3="0.60926"
                           yFract="0.06792014"
                           z3="5.3774"
                           zFract="0.24950031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34895"
                           xFract="0.06802571"
                           y3="2.86388"
                           yFract="0.31926459"
                           z3="5.53405"
                           zFract="0.24936727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66093"
                           xFract="0.32034129"
                           y3="0.6040"
                           yFract="0.06733376"
                           z3="5.53213"
                           zFract="0.24926526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93371"
                           xFract="0.31844952"
                           y3="2.85363"
                           yFract="0.31812192"
                           z3="5.6665"
                           zFract="0.248171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14208393"
                           y3="1.29704"
                           yFract="0.14459368"
                           z3="7.5090"
                           zFract="0.34548872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49816"
                           xFract="0.14226866"
                           y3="3.52738"
                           yFract="0.3932314"
                           z3="7.7306"
                           zFract="0.34850953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81666"
                           xFract="0.39476525"
                           y3="1.27559"
                           yFract="0.14220244"
                           z3="7.72455"
                           zFract="0.34818046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11453"
                           xFract="0.39431811"
                           y3="3.54288"
                           yFract="0.39495933"
                           z3="7.8784"
                           zFract="0.34790278"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62635"
                           xFract="0.06786607"
                           y3="5.09036"
                           yFract="0.567472"
                           z3="5.69873"
                           zFract="0.24972745"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2451"
                           xFract="0.56886388"
                           y3="0.62696"
                           yFract="0.06989334"
                           z3="5.72915"
                           zFract="0.25105967"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92552"
                           xFract="0.06784779"
                           y3="7.35219"
                           yFract="0.81962021"
                           z3="5.85835"
                           zFract="0.24972719"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5241"
                           xFract="0.56781714"
                           y3="2.8722"
                           yFract="0.3201921"
                           z3="5.86025"
                           zFract="0.24980062"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22619"
                           xFract="0.31891795"
                           y3="5.09505"
                           yFract="0.56799484"
                           z3="5.85418"
                           zFract="0.24954715"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80585"
                           xFract="0.81802964"
                           y3="0.59757"
                           yFract="0.06661695"
                           z3="5.82883"
                           zFract="0.24841955"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51168"
                           xFract="0.31823812"
                           y3="7.34498"
                           yFract="0.81881644"
                           z3="5.9834"
                           zFract="0.24817289"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10969"
                           xFract="0.81855442"
                           y3="2.85775"
                           yFract="0.31858122"
                           z3="5.95228"
                           zFract="0.24670317"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80624"
                           xFract="0.14391798"
                           y3="5.77469"
                           yFract="0.64376093"
                           z3="7.82752"
                           zFract="0.34555153"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44065"
                           xFract="0.64601863"
                           y3="1.31869"
                           yFract="0.14700721"
                           z3="7.89574"
                           zFract="0.34860846"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08001"
                           xFract="0.1416721"
                           y3="8.03242"
                           yFract="0.89545207"
                           z3="8.05092"
                           zFract="0.34863861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7220"
                           xFract="0.64741807"
                           y3="3.52397"
                           yFract="0.39285125"
                           z3="8.13966"
                           zFract="0.35272878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38234"
                           xFract="0.39380121"
                           y3="5.7591"
                           yFract="0.64202296"
                           z3="8.03331"
                           zFract="0.34784711"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00327"
                           xFract="0.8960965"
                           y3="1.27613"
                           yFract="0.14226264"
                           z3="8.02882"
                           zFract="0.34755974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68674"
                           xFract="0.39442842"
                           y3="8.01841"
                           yFract="0.89389024"
                           z3="8.1994"
                           zFract="0.34814103"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30218"
                           xFract="0.8965723"
                           y3="3.52861"
                           yFract="0.39336852"
                           z3="8.17795"
                           zFract="0.34708125"/>
                     <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"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" 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="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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="1.05104"
                           xFract="0.06783093"
                           y3="0.60808"
                           yFract="0.0677886"
                           z3="5.37799"
                           zFract="0.24952168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34838"
                           xFract="0.0679906"
                           y3="2.86352"
                           yFract="0.31922446"
                           z3="5.53741"
                           zFract="0.24952794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66362"
                           xFract="0.32063742"
                           y3="0.60335"
                           yFract="0.0672613"
                           z3="5.53288"
                           zFract="0.24929395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93707"
                           xFract="0.31878764"
                           y3="2.85339"
                           yFract="0.31809517"
                           z3="5.6660"
                           zFract="0.24813813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21576"
                           xFract="0.14207381"
                           y3="1.29858"
                           yFract="0.14476536"
                           z3="7.50588"
                           zFract="0.34533679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49784"
                           xFract="0.14224995"
                           y3="3.52716"
                           yFract="0.39320687"
                           z3="7.72964"
                           zFract="0.34846555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81685"
                           xFract="0.39471587"
                           y3="1.27681"
                           yFract="0.14233844"
                           z3="7.72484"
                           zFract="0.34819155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1149"
                           xFract="0.39431723"
                           y3="3.54354"
                           yFract="0.39503291"
                           z3="7.88005"
                           zFract="0.34797841"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62666"
                           xFract="0.0678977"
                           y3="5.09033"
                           yFract="0.56746865"
                           z3="5.69804"
                           zFract="0.24969407"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24392"
                           xFract="0.56882645"
                           y3="0.62558"
                           yFract="0.06973949"
                           z3="5.72322"
                           zFract="0.25078579"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92522"
                           xFract="0.06781768"
                           y3="7.35221"
                           yFract="0.81962244"
                           z3="5.85792"
                           zFract="0.24970775"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52468"
                           xFract="0.56772883"
                           y3="2.8748"
                           yFract="0.32048195"
                           z3="5.85884"
                           zFract="0.24972812"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22672"
                           xFract="0.31900305"
                           y3="5.09444"
                           yFract="0.56792683"
                           z3="5.85165"
                           zFract="0.24942735"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8103"
                           xFract="0.81848146"
                           y3="0.59718"
                           yFract="0.06657347"
                           z3="5.82963"
                           zFract="0.24844508"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51301"
                           xFract="0.31845997"
                           y3="7.3433"
                           yFract="0.81862916"
                           z3="5.98252"
                           zFract="0.24813037"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11243"
                           xFract="0.81886204"
                           y3="2.85698"
                           yFract="0.31849538"
                           z3="5.95752"
                           zFract="0.24694362"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8085"
                           xFract="0.14422695"
                           y3="5.77306"
                           yFract="0.64357921"
                           z3="7.82606"
                           zFract="0.34547889"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4282"
                           xFract="0.64534992"
                           y3="1.30906"
                           yFract="0.14593367"
                           z3="7.88815"
                           zFract="0.34830261"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08079"
                           xFract="0.14176304"
                           y3="8.03214"
                           yFract="0.89542086"
                           z3="8.04874"
                           zFract="0.34853404"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71618"
                           xFract="0.64687825"
                           y3="3.52356"
                           yFract="0.39280554"
                           z3="8.14538"
                           zFract="0.35301596"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38363"
                           xFract="0.39388814"
                           y3="5.75978"
                           yFract="0.64209876"
                           z3="8.03374"
                           zFract="0.34786253"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99941"
                           xFract="0.89546571"
                           y3="1.28077"
                           yFract="0.1427799"
                           z3="8.03456"
                           zFract="0.34783377"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68656"
                           xFract="0.39420056"
                           y3="8.0222"
                           yFract="0.89431275"
                           z3="8.19932"
                           zFract="0.34813145"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29521"
                           xFract="0.89569031"
                           y3="3.53236"
                           yFract="0.39378657"
                           z3="8.18686"
                           zFract="0.3475152"/>
                     <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="8.79369"
                           xFract="0.56744121"
                           y3="5.08898"
                           yFract="0.56731815"
                           z3="6.01061"
                           zFract="0.24952434"/>
                     <atom elementType="Cu"
                           id="a58"
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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="1.05142"
                           xFract="0.0678821"
                           y3="0.60782"
                           yFract="0.06775961"
                           z3="5.38093"
                           zFract="0.24965963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34851"
                           xFract="0.06798095"
                           y3="2.86392"
                           yFract="0.31926905"
                           z3="5.53933"
                           zFract="0.24961742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66364"
                           xFract="0.32052107"
                           y3="0.60548"
                           yFract="0.06749875"
                           z3="5.5327"
                           zFract="0.24928184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93754"
                           xFract="0.31880697"
                           y3="2.85386"
                           yFract="0.31814756"
                           z3="5.66665"
                           zFract="0.24816663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21195"
                           xFract="0.14159001"
                           y3="1.30066"
                           yFract="0.14499724"
                           z3="7.50537"
                           zFract="0.34532027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4964"
                           xFract="0.14208909"
                           y3="3.52755"
                           yFract="0.39325035"
                           z3="7.72915"
                           zFract="0.34844596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81538"
                           xFract="0.394566"
                           y3="1.27695"
                           yFract="0.14235405"
                           z3="7.72373"
                           zFract="0.34814322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11403"
                           xFract="0.39421203"
                           y3="3.54392"
                           yFract="0.39507527"
                           z3="7.88128"
                           zFract="0.34803828"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62765"
                           xFract="0.06801617"
                           y3="5.08992"
                           yFract="0.56742295"
                           z3="5.69775"
                           zFract="0.24967822"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24407"
                           xFract="0.56888205"
                           y3="0.62484"
                           yFract="0.069657"
                           z3="5.71874"
                           zFract="0.25057536"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92571"
                           xFract="0.06790892"
                           y3="7.35142"
                           yFract="0.81953437"
                           z3="5.85773"
                           zFract="0.24969869"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52623"
                           xFract="0.56789421"
                           y3="2.87452"
                           yFract="0.32045073"
                           z3="5.85658"
                           zFract="0.24961756"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22693"
                           xFract="0.31901336"
                           y3="5.09462"
                           yFract="0.5679469"
                           z3="5.85234"
                           zFract="0.24945898"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81281"
                           xFract="0.81868022"
                           y3="0.59797"
                           yFract="0.06666154"
                           z3="5.8286"
                           zFract="0.24838796"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5138"
                           xFract="0.31856799"
                           y3="7.34273"
                           yFract="0.81856561"
                           z3="5.98302"
                           zFract="0.24815261"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1133"
                           xFract="0.81894003"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.95659"
                           zFract="0.24689708"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80985"
                           xFract="0.14438133"
                           y3="5.77263"
                           yFract="0.64353128"
                           z3="7.82412"
                           zFract="0.34538424"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42627"
                           xFract="0.64523832"
                           y3="1.30771"
                           yFract="0.14578317"
                           z3="7.88547"
                           zFract="0.34818407"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08057"
                           xFract="0.14157741"
                           y3="8.0351"
                           yFract="0.89575084"
                           z3="8.04724"
                           zFract="0.34845901"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71077"
                           xFract="0.64660297"
                           y3="3.5191"
                           yFract="0.39230834"
                           z3="8.14922"
                           zFract="0.35322007"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38517"
                           xFract="0.39401146"
                           y3="5.76024"
                           yFract="0.64215004"
                           z3="8.03432"
                           zFract="0.34788466"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99594"
                           xFract="0.89511307"
                           y3="1.28108"
                           yFract="0.14281446"
                           z3="8.03843"
                           zFract="0.34802573"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68856"
                           xFract="0.39431448"
                           y3="8.02363"
                           yFract="0.89447217"
                           z3="8.19805"
                           zFract="0.34806341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29256"
                           xFract="0.89540361"
                           y3="3.53291"
                           yFract="0.39384788"
                           z3="8.19386"
                           zFract="0.34785198"/>
                     <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="8.79661"
                           xFract="0.56762073"
                           y3="5.09083"
                           yFract="0.56752439"
                           z3="6.0106"
                           zFract="0.24951236"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09447"
                           xFract="0.56861977"
                           y3="7.33206"
                           yFract="0.81737612"
                           z3="6.18871"
                           zFract="0.25042208"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40644"
                           xFract="0.81851212"
                           y3="5.1158"
                           yFract="0.57030804"
                           z3="6.14315"
                           zFract="0.24818964"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68077"
                           xFract="0.81801074"
                           y3="7.34309"
                           yFract="0.81860575"
                           z3="6.30357"
                           zFract="0.24835646"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97894"
                           xFract="0.64503412"
                           y3="5.75489"
                           yFract="0.64155363"
                           z3="8.19015"
                           zFract="0.34775657"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25774"
                           xFract="0.64252812"
                           y3="8.02606"
                           yFract="0.89474306"
                           z3="8.35241"
                           zFract="0.34792396"/>
                     <atom elementType="Cu"
                           id="a63"
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                           xFract="0.89527115"
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                  <formula concise="H2Cu64I3">
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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="5.53255"
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                           yFract="0.31818993"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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="1.05152"
                           xFract="0.0678951"
                           y3="0.60776"
                           yFract="0.06775293"
                           z3="5.38171"
                           zFract="0.24969622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34854"
                           xFract="0.06797775"
                           y3="2.86403"
                           yFract="0.31928131"
                           z3="5.53984"
                           zFract="0.2496412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66364"
                           xFract="0.32048997"
                           y3="0.60604"
                           yFract="0.06756118"
                           z3="5.53265"
                           zFract="0.24927855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93766"
                           xFract="0.31881135"
                           y3="2.85399"
                           yFract="0.31816206"
                           z3="5.66682"
                           zFract="0.24817409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21094"
                           xFract="0.14146184"
                           y3="1.30121"
                           yFract="0.14505855"
                           z3="7.50523"
                           zFract="0.34531566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49602"
                           xFract="0.14204625"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="7.72902"
                           zFract="0.34844074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81499"
                           xFract="0.39452608"
                           y3="1.27699"
                           yFract="0.14235851"
                           z3="7.72343"
                           zFract="0.34813014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1138"
                           xFract="0.39418424"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="7.8816"
                           zFract="0.34805386"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62791"
                           xFract="0.06804685"
                           y3="5.08982"
                           yFract="0.5674118"
                           z3="5.69767"
                           zFract="0.24967387"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24412"
                           xFract="0.56889798"
                           y3="0.62464"
                           yFract="0.0696347"
                           z3="5.71755"
                           zFract="0.25051944"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92583"
                           xFract="0.06793273"
                           y3="7.3512"
                           yFract="0.81950985"
                           z3="5.85767"
                           zFract="0.24969589"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52664"
                           xFract="0.56793773"
                           y3="2.87445"
                           yFract="0.32044293"
                           z3="5.85597"
                           zFract="0.24958773"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22698"
                           xFract="0.31901541"
                           y3="5.09467"
                           yFract="0.56795247"
                           z3="5.85252"
                           zFract="0.24946723"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81348"
                           xFract="0.81873332"
                           y3="0.59818"
                           yFract="0.06668495"
                           z3="5.82833"
                           zFract="0.24837294"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51401"
                           xFract="0.31859662"
                           y3="7.34258"
                           yFract="0.81854889"
                           z3="5.98315"
                           zFract="0.24815839"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11353"
                           xFract="0.81896059"
                           y3="2.85712"
                           yFract="0.31851099"
                           z3="5.95634"
                           zFract="0.24688457"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8102"
                           xFract="0.14442183"
                           y3="5.77251"
                           yFract="0.6435179"
                           z3="7.82361"
                           zFract="0.34535939"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42576"
                           xFract="0.64520846"
                           y3="1.30736"
                           yFract="0.14574415"
                           z3="7.88475"
                           zFract="0.34815218"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08051"
                           xFract="0.14152774"
                           y3="8.03589"
                           yFract="0.89583891"
                           z3="8.04683"
                           zFract="0.34843853"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70933"
                           xFract="0.64652985"
                           y3="3.51791"
                           yFract="0.39217568"
                           z3="8.15024"
                           zFract="0.3532743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38557"
                           xFract="0.39404347"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.03447"
                           zFract="0.34789038"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99501"
                           xFract="0.89501873"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="8.03946"
                           zFract="0.34807685"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68909"
                           xFract="0.39434461"
                           y3="8.02401"
                           yFract="0.89451453"
                           z3="8.19772"
                           zFract="0.34804569"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29186"
                           xFract="0.89532761"
                           y3="3.53306"
                           yFract="0.3938646"
                           z3="8.19572"
                           zFract="0.34794144"/>
                     <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="8.79738"
                           xFract="0.56766796"
                           y3="5.09132"
                           yFract="0.56757902"
                           z3="6.0106"
                           zFract="0.24950932"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09512"
                           xFract="0.56870092"
                           y3="7.33173"
                           yFract="0.81733934"
                           z3="6.18915"
                           zFract="0.2504415"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4062"
                           xFract="0.8184767"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.14338"
                           zFract="0.24820081"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68101"
                           xFract="0.81803505"
                           y3="7.34307"
                           yFract="0.81860352"
                           z3="6.30379"
                           zFract="0.24836617"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97862"
                           xFract="0.64499264"
                           y3="5.75508"
                           yFract="0.64157481"
                           z3="8.18987"
                           zFract="0.34774397"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25747"
                           xFract="0.6425309"
                           y3="8.02554"
                           yFract="0.89468509"
                           z3="8.35148"
                           zFract="0.34788176"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5743"
                           xFract="0.89531364"
                           y3="5.76569"
                           yFract="0.64275761"
                           z3="8.35272"
                           zFract="0.3479147"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86375"
                           xFract="0.89504937"
                           y3="8.01503"
                           yFract="0.89351344"
                           z3="8.51323"
                           zFract="0.34800531"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67005"
                           xFract="0.3015103"
                           y3="2.69971"
                           yFract="0.30096296"
                           z3="10.03791"
                           zFract="0.45529905"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2421"
                           xFract="0.30125585"
                           y3="7.18153"
                           yFract="0.80059508"
                           z3="10.35341"
                           zFract="0.45526793"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40651"
                           xFract="0.79990249"
                           y3="7.19177"
                           yFract="0.80173663"
                           z3="10.66678"
                           zFract="0.45512413"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63969"
                           xFract="0.72724798"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05016"
                           xFract="0.06771199"
                           y3="0.60869"
                           yFract="0.0678566"
                           z3="5.38169"
                           zFract="0.24969765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34737"
                           xFract="0.06773804"
                           y3="2.86631"
                           yFract="0.31953549"
                           z3="5.54019"
                           zFract="0.24965727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66251"
                           xFract="0.32033854"
                           y3="0.6068"
                           yFract="0.0676459"
                           z3="5.53207"
                           zFract="0.2492532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93795"
                           xFract="0.31880051"
                           y3="2.85469"
                           yFract="0.31824009"
                           z3="5.66746"
                           zFract="0.24820226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20766"
                           xFract="0.14105427"
                           y3="1.30284"
                           yFract="0.14524026"
                           z3="7.50785"
                           zFract="0.34544594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49496"
                           xFract="0.14192935"
                           y3="3.52792"
                           yFract="0.3932916"
                           z3="7.72998"
                           zFract="0.34848863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81396"
                           xFract="0.39444817"
                           y3="1.2766"
                           yFract="0.14231503"
                           z3="7.72154"
                           zFract="0.34804465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1124"
                           xFract="0.39405557"
                           y3="3.5439"
                           yFract="0.39507304"
                           z3="7.8813"
                           zFract="0.34804396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62779"
                           xFract="0.06804747"
                           y3="5.0896"
                           yFract="0.56738727"
                           z3="5.69675"
                           zFract="0.2496312"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24495"
                           xFract="0.56896711"
                           y3="0.62484"
                           yFract="0.069657"
                           z3="5.71753"
                           zFract="0.25051577"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92677"
                           xFract="0.06803748"
                           y3="7.35095"
                           yFract="0.81948198"
                           z3="5.85657"
                           zFract="0.24964173"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52723"
                           xFract="0.56799698"
                           y3="2.87441"
                           yFract="0.32043847"
                           z3="5.8562"
                           zFract="0.24959694"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22958"
                           xFract="0.31930561"
                           y3="5.09397"
                           yFract="0.56787444"
                           z3="5.85354"
                           zFract="0.24950899"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81346"
                           xFract="0.81871251"
                           y3="0.59852"
                           yFract="0.06672285"
                           z3="5.82804"
                           zFract="0.24835876"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51493"
                           xFract="0.3186328"
                           y3="7.34353"
                           yFract="0.8186548"
                           z3="5.98352"
                           zFract="0.24817159"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11359"
                           xFract="0.81891253"
                           y3="2.85809"
                           yFract="0.31861912"
                           z3="5.9575"
                           zFract="0.24693747"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81109"
                           xFract="0.1444812"
                           y3="5.77299"
                           yFract="0.64357141"
                           z3="7.82373"
                           zFract="0.34536168"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42485"
                           xFract="0.64515159"
                           y3="1.3068"
                           yFract="0.14568172"
                           z3="7.88185"
                           zFract="0.34801901"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14161134"
                           y3="8.0371"
                           yFract="0.8959738"
                           z3="8.04847"
                           zFract="0.34850933"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70915"
                           xFract="0.64654688"
                           y3="3.51729"
                           yFract="0.39210657"
                           z3="8.15265"
                           zFract="0.35338949"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38614"
                           xFract="0.39407691"
                           y3="5.76075"
                           yFract="0.6422069"
                           z3="8.03501"
                           zFract="0.34791355"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99253"
                           xFract="0.89481232"
                           y3="1.28056"
                           yFract="0.14275649"
                           z3="8.04092"
                           zFract="0.34815384"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68833"
                           xFract="0.39423672"
                           y3="8.02463"
                           yFract="0.89458365"
                           z3="8.19696"
                           zFract="0.34801101"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28869"
                           xFract="0.89498398"
                           y3="3.53373"
                           yFract="0.39393929"
                           z3="8.1988"
                           zFract="0.34809469"/>
                     <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="8.79801"
                           xFract="0.56783492"
                           y3="5.08941"
                           yFract="0.56736609"
                           z3="6.01178"
                           zFract="0.24956633"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09508"
                           xFract="0.56878202"
                           y3="7.3302"
                           yFract="0.81716877"
                           z3="6.19059"
                           zFract="0.25051207"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40688"
                           xFract="0.81855021"
                           y3="5.11588"
                           yFract="0.57031696"
                           z3="6.14466"
                           zFract="0.24825943"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68338"
                           xFract="0.81826192"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.3047"
                           zFract="0.24840217"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97683"
                           xFract="0.64502507"
                           y3="5.75138"
                           yFract="0.64116233"
                           z3="8.19076"
                           zFract="0.34779728"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25685"
                           xFract="0.64250595"
                           y3="8.02491"
                           yFract="0.89461486"
                           z3="8.34917"
                           zFract="0.34777569"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57519"
                           xFract="0.89536691"
                           y3="5.76628"
                           yFract="0.64282338"
                           z3="8.3531"
                           zFract="0.34792906"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86405"
                           xFract="0.89514112"
                           y3="8.0139"
                           yFract="0.89338747"
                           z3="8.51346"
                           zFract="0.34801717"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6705"
                           xFract="0.30161488"
                           y3="2.69861"
                           yFract="0.30084033"
                           z3="10.03714"
                           zFract="0.45526328"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24298"
                           xFract="0.30131204"
                           y3="7.18205"
                           yFract="0.80065305"
                           z3="10.35155"
                           zFract="0.45517682"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.4059"
                           xFract="0.79982242"
                           y3="7.19215"
                           yFract="0.80177899"
                           z3="10.66526"
                           zFract="0.45505358"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63414"
                           xFract="0.72689641"
                           y3="1.93979"
                           yFract="0.21624728"
                           z3="8.92801"
                           zFract="0.39279844"/>
                     <atom elementType="H"
                           id="a69"
                           x3="9.98642"
                           xFract="0.72714468"
                           y3="4.28927"
                           yFract="0.47816669"
                           z3="9.08918"
                           zFract="0.39257163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                  <formula concise="H2Cu64I3">
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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>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60915"
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                           z3="5.38168"
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                           xFract="0.06761978"
                           y3="2.86743"
                           yFract="0.31966034"
                           z3="5.54037"
                           zFract="0.24966556"/>
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                           xFract="0.32026427"
                           y3="0.60718"
                           yFract="0.06768827"
                           z3="5.53179"
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                           y3="2.85504"
                           yFract="0.31827911"
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                           zFract="0.24821636"/>
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                           y3="1.30364"
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                           z3="7.50915"
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                           y3="3.52805"
                           yFract="0.39330609"
                           z3="7.73045"
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                           xFract="0.39440998"
                           y3="1.2764"
                           yFract="0.14229274"
                           z3="7.72061"
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                           y3="3.54384"
                           yFract="0.39506635"
                           z3="7.88115"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="1.51089"
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                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           xFract="0.49343372"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04982"
                           xFract="0.06766635"
                           y3="0.60892"
                           yFract="0.06788224"
                           z3="5.38168"
                           zFract="0.24969778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34707"
                           xFract="0.06767794"
                           y3="2.86687"
                           yFract="0.31959791"
                           z3="5.54028"
                           zFract="0.24966145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66223"
                           xFract="0.32030092"
                           y3="0.60699"
                           yFract="0.06766709"
                           z3="5.53193"
                           zFract="0.24924708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93802"
                           xFract="0.31879784"
                           y3="2.85486"
                           yFract="0.31825904"
                           z3="5.66762"
                           zFract="0.24820931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20684"
                           xFract="0.14095279"
                           y3="1.30324"
                           yFract="0.14528485"
                           z3="7.50851"
                           zFract="0.34547875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49469"
                           xFract="0.14189992"
                           y3="3.52798"
                           yFract="0.39329828"
                           z3="7.73021"
                           zFract="0.34850015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81371"
                           xFract="0.39442956"
                           y3="1.2765"
                           yFract="0.14230388"
                           z3="7.72107"
                           zFract="0.34802337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11205"
                           xFract="0.39402341"
                           y3="3.54387"
                           yFract="0.3950697"
                           z3="7.88123"
                           zFract="0.34804172"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62775"
                           xFract="0.06804693"
                           y3="5.08954"
                           yFract="0.56738058"
                           z3="5.69652"
                           zFract="0.24962058"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24516"
                           xFract="0.56898463"
                           y3="0.62489"
                           yFract="0.06966257"
                           z3="5.71752"
                           zFract="0.25051461"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9270"
                           xFract="0.06806304"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.8563"
                           zFract="0.24962843"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52738"
                           xFract="0.56801203"
                           y3="2.8744"
                           yFract="0.32043736"
                           z3="5.85626"
                           zFract="0.24959935"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23022"
                           xFract="0.31937747"
                           y3="5.09379"
                           yFract="0.56785437"
                           z3="5.8538"
                           zFract="0.24951971"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81345"
                           xFract="0.81870654"
                           y3="0.59861"
                           yFract="0.06673289"
                           z3="5.82797"
                           zFract="0.24835534"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51516"
                           xFract="0.3186417"
                           y3="7.34377"
                           yFract="0.81868155"
                           z3="5.98361"
                           zFract="0.24817477"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11361"
                           xFract="0.81890113"
                           y3="2.85833"
                           yFract="0.31864588"
                           z3="5.95779"
                           zFract="0.24695069"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81131"
                           xFract="0.1444958"
                           y3="5.77311"
                           yFract="0.64358479"
                           z3="7.82376"
                           zFract="0.34536226"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42462"
                           xFract="0.64513714"
                           y3="1.30666"
                           yFract="0.14566611"
                           z3="7.88113"
                           zFract="0.34798596"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08245"
                           xFract="0.14163086"
                           y3="8.03741"
                           yFract="0.89600836"
                           z3="8.04888"
                           zFract="0.34852705"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7091"
                           xFract="0.64655093"
                           y3="3.51713"
                           yFract="0.39208873"
                           z3="8.15325"
                           zFract="0.35341819"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38628"
                           xFract="0.39408489"
                           y3="5.76085"
                           yFract="0.64221805"
                           z3="8.03514"
                           zFract="0.34791911"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99191"
                           xFract="0.89476071"
                           y3="1.28041"
                           yFract="0.14273977"
                           z3="8.04128"
                           zFract="0.34817286"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68814"
                           xFract="0.39420947"
                           y3="8.02479"
                           yFract="0.89460148"
                           z3="8.19678"
                           zFract="0.3480028"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2879"
                           xFract="0.89489817"
                           y3="3.5339"
                           yFract="0.39395824"
                           z3="8.19957"
                           zFract="0.34813299"/>
                     <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="8.79816"
                           xFract="0.56787552"
                           y3="5.08894"
                           yFract="0.5673137"
                           z3="6.01207"
                           zFract="0.24958035"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09507"
                           xFract="0.56880215"
                           y3="7.32982"
                           yFract="0.81712641"
                           z3="6.19095"
                           zFract="0.2505297"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40705"
                           xFract="0.81856831"
                           y3="5.11585"
                           yFract="0.57031361"
                           z3="6.14498"
                           zFract="0.24827408"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68398"
                           xFract="0.81831937"
                           y3="7.34312"
                           yFract="0.81860909"
                           z3="6.30493"
                           zFract="0.24841127"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97639"
                           xFract="0.64503363"
                           y3="5.75046"
                           yFract="0.64105977"
                           z3="8.19098"
                           zFract="0.34781046"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2567"
                           xFract="0.64250034"
                           y3="8.02475"
                           yFract="0.89459702"
                           z3="8.34859"
                           zFract="0.34774904"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57541"
                           xFract="0.89537985"
                           y3="5.76643"
                           yFract="0.6428401"
                           z3="8.3532"
                           zFract="0.34793289"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86413"
                           xFract="0.89516496"
                           y3="8.01361"
                           yFract="0.89335514"
                           z3="8.51352"
                           zFract="0.34802026"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67061"
                           xFract="0.30164106"
                           y3="2.69833"
                           yFract="0.30080912"
                           z3="10.03695"
                           zFract="0.45525447"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24319"
                           xFract="0.30132512"
                           y3="7.18218"
                           yFract="0.80066754"
                           z3="10.35109"
                           zFract="0.45515431"/>
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                           id="a67"
                           x3="12.40575"
                           xFract="0.79980293"
                           y3="7.19224"
                           yFract="0.80178903"
                           z3="10.66488"
                           zFract="0.45503595"/>
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                           id="a68"
                           x3="8.63276"
                           xFract="0.7268091"
                           y3="1.93896"
                           yFract="0.21615475"
                           z3="8.92849"
                           zFract="0.39282644"/>
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                           id="a69"
                           x3="9.98504"
                           xFract="0.72700795"
                           y3="4.28933"
                           yFract="0.47817338"
                           z3="9.08981"
                           zFract="0.39260521"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
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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"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
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                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
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                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
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                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
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                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
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                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
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                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
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                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.41843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="12.81986"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
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                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
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                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
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                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
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                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
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                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
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                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
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                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
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                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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"/>
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                           id="a57"
                           x3="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
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                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
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                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
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                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
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                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
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                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
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                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
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                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.03652"
                           zFract="0.4552356"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24369"
                           xFract="0.30134402"
                           y3="7.18271"
                           yFract="0.80072662"
                           z3="10.35101"
                           zFract="0.45514821"/>
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                           x3="12.40554"
                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
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                           xFract="0.7266372"
                           y3="1.93887"
                           yFract="0.21614472"
                           z3="8.92908"
                           zFract="0.39285969"/>
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                           yFract="0.47802511"
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                  </bondArray>
                  <formula concise="H2Cu64I3">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
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                        <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>
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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">-96.19854654</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-96.18943499</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-96.19550936</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1172</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2195935E-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>
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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="1.0492"
                        xFract="0.06755922"
                        y3="0.60977"
                        yFract="0.067977"
                        z3="5.38179"
                        zFract="0.24970333"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34657"
                        xFract="0.06761739"
                        y3="2.86709"
                        yFract="0.31962244"
                        z3="5.54114"
                        zFract="0.24970307"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66099"
                        xFract="0.3201594"
                        y3="0.60738"
                        yFract="0.06771056"
                        z3="5.53239"
                        zFract="0.2492717"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93763"
                        xFract="0.31874848"
                        y3="2.85507"
                        yFract="0.31828245"
                        z3="5.66716"
                        zFract="0.2481884"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20591"
                        xFract="0.14080347"
                        y3="1.30431"
                        yFract="0.14540414"
                        z3="7.50973"
                        zFract="0.34553717"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49369"
                        xFract="0.14179048"
                        y3="3.52821"
                        yFract="0.39332392"
                        z3="7.73085"
                        zFract="0.34853283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8127"
                        xFract="0.39434526"
                        y3="1.27626"
                        yFract="0.14227713"
                        z3="7.72003"
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                        id="a16"
                        x3="6.11183"
                        xFract="0.39401436"
                        y3="3.54365"
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                        z3="7.88089"
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                        id="a17"
                        x3="5.1870"
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                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        id="a18"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
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                        z3="1.59037"
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                        id="a19"
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                        xFract="0.16843391"
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                        yFract="0.91843362"
                        z3="1.74864"
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                        id="a20"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
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                        id="a21"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
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                        z3="1.74864"
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                        id="a22"
                        x3="10.36922"
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                        z3="1.74864"
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                        id="a23"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
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                        id="a24"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
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                        z3="1.90692"
                        zFract="0.05000394"/>
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                        id="a25"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
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                        id="a26"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
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                        id="a27"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
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                        id="a28"
                        x3="8.93563"
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                        z3="3.96452"
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                        id="a29"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
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                        id="a30"
                        x3="11.53158"
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                        x3="10.22391"
                        xFract="0.49343285"
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                        id="a32"
                        x3="12.81986"
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                        id="a33"
                        x3="3.62871"
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                        z3="5.71771"
                        zFract="0.250526"/>
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                        id="a35"
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                        xFract="0.0681812"
                        y3="7.35106"
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                        z3="5.8569"
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                        id="a37"
                        x3="6.23138"
                        xFract="0.31946795"
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                        yFract="0.56789785"
                        z3="5.85377"
                        zFract="0.24951429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.81322"
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                        y3="0.59844"
                        yFract="0.06671393"
                        z3="5.82803"
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                        id="a39"
                        x3="7.51532"
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                        z3="5.98337"
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                        id="a40"
                        x3="10.11311"
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                        y3="2.85812"
                        yFract="0.31862247"
                        z3="5.95907"
                        zFract="0.24701283"/>
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                        id="a41"
                        x3="4.81167"
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                        y3="5.7737"
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                        z3="7.8237"
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                        id="a42"
                        x3="7.42406"
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                        id="a43"
                        x3="6.08207"
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                        z3="8.04904"
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                        id="a44"
                        x3="8.70776"
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                        id="a46"
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                        id="a47"
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                        id="a49"
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                        id="a50"
                        x3="11.64782"
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                        z3="2.0652"
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                        id="a52"
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                  <atom elementType="Cu"
                        id="a53"
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                        id="a68"
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         </module>
      </module>
   </module>
</module>
