<?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">2025-09-03T17:14:56.000</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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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09443681"
                        xFract="0.56768542"
                        y3="7.34882786"
                        yFract="0.8192454"
                        z3="6.17827935"
                        zFract="0.24990237"/>
                  <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"
                        id="a64"
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                        xFract="0.89309248"
                        y3="8.04129666"
                        yFract="0.89644164"
                        z3="8.52653652"
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                  <atom elementType="I"
                        id="a65"
                        x3="4.66242166"
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                        yFract="0.30179718"
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                        id="a68"
                        x3="8.78451939"
                        xFract="0.73744794"
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                        yFract="0.22424688"
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
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                         dictRef="v:pseudopotential"
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                  <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 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </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"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06333"
                           xFract="0.06945708"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.36425"
                           zFract="0.24885156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36166"
                           xFract="0.06949754"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.52341"
                           zFract="0.24883624"/>
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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"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62554"
                           xFract="0.06759175"
                           y3="5.09389"
                           yFract="0.56786552"
                           z3="5.69603"
                           zFract="0.24959658"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22293"
                           xFract="0.56767541"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.70306"
                           zFract="0.24992222"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92225"
                           xFract="0.06760889"
                           y3="7.3508"
                           yFract="0.81946525"
                           z3="5.8557"
                           zFract="0.249614"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50498"
                           xFract="0.56668749"
                           y3="2.85926"
                           yFract="0.31874955"
                           z3="5.83805"
                           zFract="0.24883068"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22843"
                           xFract="0.31920111"
                           y3="5.09385"
                           yFract="0.56786106"
                           z3="5.85589"
                           zFract="0.24962331"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81233"
                           xFract="0.81849999"
                           y3="0.60038"
                           yFract="0.0669302"
                           z3="5.83803"
                           zFract="0.24882994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50747"
                           xFract="0.31806939"
                           y3="7.34069"
                           yFract="0.81833819"
                           z3="5.98996"
                           zFract="0.2485015"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10812"
                           xFract="0.81838933"
                           y3="2.85799"
                           yFract="0.31860797"
                           z3="5.96619"
                           zFract="0.24736316"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8025"
                           xFract="0.14347038"
                           y3="5.77624"
                           yFract="0.64393372"
                           z3="7.82006"
                           zFract="0.345208"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42625"
                           xFract="0.64526471"
                           y3="1.3072"
                           yFract="0.14572631"
                           z3="7.83935"
                           zFract="0.34601044"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07322"
                           xFract="0.14060481"
                           y3="8.03982"
                           yFract="0.89627702"
                           z3="8.0497"
                           zFract="0.34858832"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70462"
                           xFract="0.64579746"
                           y3="3.5229"
                           yFract="0.39273197"
                           z3="8.00294"
                           zFract="0.34633443"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39857"
                           xFract="0.39588596"
                           y3="5.74981"
                           yFract="0.64098731"
                           z3="8.04981"
                           zFract="0.34859377"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98452"
                           xFract="0.89231712"
                           y3="1.31155"
                           yFract="0.14621125"
                           z3="8.00316"
                           zFract="0.34634483"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6814"
                           xFract="0.39372287"
                           y3="8.02182"
                           yFract="0.89427039"
                           z3="8.20106"
                           zFract="0.34822901"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25475"
                           xFract="0.89228071"
                           y3="3.52333"
                           yFract="0.3927799"
                           z3="8.15823"
                           zFract="0.34629714"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a62 a63" 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="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0600"
                           xFract="0.06904078"
                           y3="0.60189"
                           yFract="0.06709854"
                           z3="5.3672"
                           zFract="0.24899742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36083"
                           xFract="0.06945118"
                           y3="2.85889"
                           yFract="0.31870831"
                           z3="5.52471"
                           zFract="0.24890095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65086"
                           xFract="0.3190819"
                           y3="0.60915"
                           yFract="0.06790788"
                           z3="5.5448"
                           zFract="0.2498831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9330"
                           xFract="0.31807158"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="5.67443"
                           zFract="0.24853764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19885"
                           xFract="0.14005605"
                           y3="1.30548"
                           yFract="0.14553457"
                           z3="7.5183"
                           zFract="0.34595966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48425"
                           xFract="0.14071415"
                           y3="3.53116"
                           yFract="0.39365279"
                           z3="7.73125"
                           zFract="0.348574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80869"
                           xFract="0.39383269"
                           y3="1.27851"
                           yFract="0.14252796"
                           z3="7.72504"
                           zFract="0.34822169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12051"
                           xFract="0.39549201"
                           y3="3.53215"
                           yFract="0.39376315"
                           z3="7.8927"
                           zFract="0.34857769"/>
                     <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="3.62569"
                           xFract="0.06760402"
                           y3="5.09393"
                           yFract="0.56786998"
                           z3="5.69603"
                           zFract="0.24959608"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22557"
                           xFract="0.56784953"
                           y3="0.61123"
                           yFract="0.06813976"
                           z3="5.70615"
                           zFract="0.25005786"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92225"
                           xFract="0.06759056"
                           y3="7.35113"
                           yFract="0.81950204"
                           z3="5.85651"
                           zFract="0.24965164"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50348"
                           xFract="0.56647641"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.83259"
                           zFract="0.24857558"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22859"
                           xFract="0.31921991"
                           y3="5.09379"
                           yFract="0.56785437"
                           z3="5.85651"
                           zFract="0.24965219"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81257"
                           xFract="0.81864202"
                           y3="0.59824"
                           yFract="0.06669164"
                           z3="5.83192"
                           zFract="0.24854474"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50787"
                           xFract="0.31810028"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.98905"
                           zFract="0.24845721"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11071"
                           xFract="0.8185525"
                           y3="2.85956"
                           yFract="0.318783"
                           z3="5.95921"
                           zFract="0.24702396"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80276"
                           xFract="0.14348663"
                           y3="5.7764"
                           yFract="0.64395156"
                           z3="7.8205"
                           zFract="0.34522773"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4309"
                           xFract="0.64559981"
                           y3="1.30926"
                           yFract="0.14595596"
                           z3="7.85177"
                           zFract="0.34657918"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07339"
                           xFract="0.14062736"
                           y3="8.03971"
                           yFract="0.89626476"
                           z3="8.04879"
                           zFract="0.34854511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70485"
                           xFract="0.64604126"
                           y3="3.51891"
                           yFract="0.39228716"
                           z3="8.01462"
                           zFract="0.34689113"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39871"
                           xFract="0.39591504"
                           y3="5.74953"
                           yFract="0.64095609"
                           z3="8.04898"
                           zFract="0.34855469"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98543"
                           xFract="0.89245673"
                           y3="1.31062"
                           yFract="0.14610757"
                           z3="8.01182"
                           zFract="0.34675207"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68158"
                           xFract="0.39373472"
                           y3="8.02192"
                           yFract="0.89428154"
                           z3="8.20166"
                           zFract="0.34825662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25975"
                           xFract="0.89260021"
                           y3="3.52628"
                           yFract="0.39310877"
                           z3="8.15658"
                           zFract="0.34619999"/>
                     <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="8.79781"
                           xFract="0.56685823"
                           y3="5.10665"
                           yFract="0.569288"
                           z3="6.00007"
                           zFract="0.24898599"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09422"
                           xFract="0.56762269"
                           y3="7.34958"
                           yFract="0.81932925"
                           z3="6.1774"
                           zFract="0.24986028"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40259"
                           xFract="0.81841151"
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                           yFract="0.5697629"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                           yFract="0.31869827"
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" 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 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="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.04502"
                           xFract="0.06716627"
                           y3="0.60957"
                           yFract="0.0679547"
                           z3="5.38047"
                           zFract="0.24965349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35709"
                           xFract="0.06924126"
                           y3="2.85616"
                           yFract="0.31840397"
                           z3="5.53057"
                           zFract="0.2491926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65355"
                           xFract="0.31949408"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.5406"
                           zFract="0.24968189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93182"
                           xFract="0.31802415"
                           y3="2.8580"
                           yFract="0.31860909"
                           z3="5.67684"
                           zFract="0.24865668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20119"
                           xFract="0.14036443"
                           y3="1.3040"
                           yFract="0.14536958"
                           z3="7.5125"
                           zFract="0.34568191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48327"
                           xFract="0.14068828"
                           y3="3.52992"
                           yFract="0.39351455"
                           z3="7.73289"
                           zFract="0.34865622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80994"
                           xFract="0.39388133"
                           y3="1.27981"
                           yFract="0.14267288"
                           z3="7.72361"
                           zFract="0.34814848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10187"
                           xFract="0.3932154"
                           y3="3.5407"
                           yFract="0.39471631"
                           z3="7.88673"
                           zFract="0.34833571"/>
                     <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="3.62634"
                           xFract="0.0676563"
                           y3="5.09412"
                           yFract="0.56789116"
                           z3="5.69604"
                           zFract="0.24959436"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23742"
                           xFract="0.56863017"
                           y3="0.6178"
                           yFract="0.06887218"
                           z3="5.72007"
                           zFract="0.25066901"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92228"
                           xFract="0.06751239"
                           y3="7.35259"
                           yFract="0.8196648"
                           z3="5.86016"
                           zFract="0.24982121"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49671"
                           xFract="0.56552435"
                           y3="2.86581"
                           yFract="0.31947975"
                           z3="5.80801"
                           zFract="0.24742723"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22933"
                           xFract="0.31930588"
                           y3="5.09353"
                           yFract="0.56782539"
                           z3="5.85929"
                           zFract="0.24978156"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81369"
                           xFract="0.81928561"
                           y3="0.5886"
                           yFract="0.06561697"
                           z3="5.80443"
                           zFract="0.24726146"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50965"
                           xFract="0.31823902"
                           y3="7.34143"
                           yFract="0.81842069"
                           z3="5.98495"
                           zFract="0.24825776"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.12238"
                           xFract="0.81928797"
                           y3="2.86663"
                           yFract="0.31957116"
                           z3="5.92779"
                           zFract="0.24549703"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80394"
                           xFract="0.14356015"
                           y3="5.77713"
                           yFract="0.64403294"
                           z3="7.82247"
                           zFract="0.34531599"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45187"
                           xFract="0.6471132"
                           y3="1.31851"
                           yFract="0.14698715"
                           z3="7.90765"
                           zFract="0.34913794"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07418"
                           xFract="0.14073204"
                           y3="8.0392"
                           yFract="0.89620791"
                           z3="8.04471"
                           zFract="0.34835131"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70587"
                           xFract="0.64713665"
                           y3="3.50096"
                           yFract="0.3902861"
                           z3="8.06717"
                           zFract="0.34939588"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39932"
                           xFract="0.39604286"
                           y3="5.74829"
                           yFract="0.64081786"
                           z3="8.04527"
                           zFract="0.34838008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98955"
                           xFract="0.893086"
                           y3="1.30646"
                           yFract="0.14564382"
                           z3="8.05075"
                           zFract="0.34858267"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68235"
                           xFract="0.39378361"
                           y3="8.02238"
                           yFract="0.89433282"
                           z3="8.20438"
                           zFract="0.34838187"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28221"
                           xFract="0.89403273"
                           y3="3.53958"
                           yFract="0.39459145"
                           z3="8.14913"
                           zFract="0.3457617"/>
                     <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="8.79715"
                           xFract="0.56771902"
                           y3="5.0900"
                           yFract="0.56743186"
                           z3="6.01309"
                           zFract="0.24962959"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09322"
                           xFract="0.56733667"
                           y3="7.35299"
                           yFract="0.81970939"
                           z3="6.17346"
                           zFract="0.2496717"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39899"
                           xFract="0.81816347"
                           y3="5.10911"
                           yFract="0.56956224"
                           z3="6.16308"
                           zFract="0.249162"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6827"
                           xFract="0.81830225"
                           y3="7.3412"
                           yFract="0.81839505"
                           z3="6.31036"
                           zFract="0.24867419"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97323"
                           xFract="0.64491975"
                           y3="5.74701"
                           yFract="0.64067517"
                           z3="8.14626"
                           zFract="0.34571681"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2513"
                           xFract="0.64215938"
                           y3="8.02149"
                           yFract="0.8942336"
                           z3="8.3563"
                           zFract="0.34813359"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54267"
                           xFract="0.89307079"
                           y3="5.75102"
                           yFract="0.6411222"
                           z3="8.36606"
                           zFract="0.34865944"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85587"
                           xFract="0.89432208"
                           y3="8.01441"
                           yFract="0.89344432"
                           z3="8.51923"
                           zFract="0.34831198"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66347"
                           xFract="0.30045276"
                           y3="2.7073"
                           yFract="0.30180909"
                           z3="10.03828"
                           zFract="0.4553228"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23702"
                           xFract="0.3005199"
                           y3="7.18594"
                           yFract="0.8010867"
                           z3="10.3551"
                           zFract="0.4553549"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41253"
                           xFract="0.80084203"
                           y3="7.18533"
                           yFract="0.8010187"
                           z3="10.66946"
                           zFract="0.45524387"/>
                     <atom elementType="H"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" 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 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="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <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="1.04793"
                           xFract="0.06754085"
                           y3="0.60789"
                           yFract="0.06776742"
                           z3="5.37746"
                           zFract="0.24950598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35913"
                           xFract="0.06941235"
                           y3="2.85663"
                           yFract="0.31845636"
                           z3="5.52796"
                           zFract="0.24906286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65292"
                           xFract="0.31939653"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.5414"
                           zFract="0.24972032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93127"
                           xFract="0.31796654"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.67566"
                           zFract="0.2486025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2009"
                           xFract="0.14033862"
                           y3="1.30396"
                           yFract="0.14536512"
                           z3="7.5143"
                           zFract="0.34576769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4838"
                           xFract="0.14071341"
                           y3="3.53039"
                           yFract="0.39356695"
                           z3="7.73262"
                           zFract="0.34864118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8107"
                           xFract="0.39399644"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.7238"
                           zFract="0.3481565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10706"
                           xFract="0.39382981"
                           y3="3.53867"
                           yFract="0.39449"
                           z3="7.88691"
                           zFract="0.34833261"/>
                     <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="3.62594"
                           xFract="0.06762541"
                           y3="5.09398"
                           yFract="0.56787555"
                           z3="5.69626"
                           zFract="0.24960612"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2362"
                           xFract="0.56854444"
                           y3="0.61722"
                           yFract="0.06880752"
                           z3="5.71925"
                           zFract="0.25063484"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92288"
                           xFract="0.06762314"
                           y3="7.35164"
                           yFract="0.8195589"
                           z3="5.85866"
                           zFract="0.24975034"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.4998"
                           xFract="0.5659913"
                           y3="2.86278"
                           yFract="0.31914196"
                           z3="5.81887"
                           zFract="0.24793542"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22901"
                           xFract="0.31923441"
                           y3="5.09426"
                           yFract="0.56790677"
                           z3="5.85811"
                           zFract="0.24972563"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81257"
                           xFract="0.81891857"
                           y3="0.59326"
                           yFract="0.06613647"
                           z3="5.8161"
                           zFract="0.24780715"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50931"
                           xFract="0.31821282"
                           y3="7.34131"
                           yFract="0.81840731"
                           z3="5.9858"
                           zFract="0.24829902"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11755"
                           xFract="0.81897546"
                           y3="2.86385"
                           yFract="0.31926125"
                           z3="5.9406"
                           zFract="0.2461196"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80363"
                           xFract="0.1435474"
                           y3="5.77682"
                           yFract="0.64399838"
                           z3="7.82219"
                           zFract="0.3453042"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44479"
                           xFract="0.64664483"
                           y3="1.31462"
                           yFract="0.14655349"
                           z3="7.89204"
                           zFract="0.34842886"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07405"
                           xFract="0.14072059"
                           y3="8.03918"
                           yFract="0.89620568"
                           z3="8.04582"
                           zFract="0.34840406"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70654"
                           xFract="0.64658779"
                           y3="3.51201"
                           yFract="0.39151795"
                           z3="8.0515"
                           zFract="0.34863666"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39964"
                           xFract="0.39609656"
                           y3="5.74788"
                           yFract="0.64077215"
                           z3="8.04623"
                           zFract="0.34842511"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99388"
                           xFract="0.89357397"
                           y3="1.30521"
                           yFract="0.14550447"
                           z3="8.0383"
                           zFract="0.34798525"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68244"
                           xFract="0.39379564"
                           y3="8.02232"
                           yFract="0.89432613"
                           z3="8.20345"
                           zFract="0.34833786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27571"
                           xFract="0.89362543"
                           y3="3.5356"
                           yFract="0.39414776"
                           z3="8.15011"
                           zFract="0.34583331"/>
                     <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="8.79702"
                           xFract="0.56757263"
                           y3="5.09241"
                           yFract="0.56770053"
                           z3="6.01131"
                           zFract="0.24954201"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09341"
                           xFract="0.56740002"
                           y3="7.35218"
                           yFract="0.8196191"
                           z3="6.17431"
                           zFract="0.24971258"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40025"
                           xFract="0.81820031"
                           y3="5.11064"
                           yFract="0.56973281"
                           z3="6.16067"
                           zFract="0.24904218"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68241"
                           xFract="0.81832253"
                           y3="7.34033"
                           yFract="0.81829806"
                           z3="6.30903"
                           zFract="0.24861377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9727"
                           xFract="0.64492072"
                           y3="5.74607"
                           yFract="0.64057037"
                           z3="8.14772"
                           zFract="0.34578875"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25099"
                           xFract="0.64205667"
                           y3="8.0228"
                           yFract="0.89437964"
                           z3="8.35635"
                           zFract="0.34813465"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54341"
                           xFract="0.89313676"
                           y3="5.75112"
                           yFract="0.64113335"
                           z3="8.36564"
                           zFract="0.34863734"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85688"
                           xFract="0.89410763"
                           y3="8.02003"
                           yFract="0.89407084"
                           z3="8.5194"
                           zFract="0.34830769"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66326"
                           xFract="0.30044801"
                           y3="2.70702"
                           yFract="0.30177788"
                           z3="10.03981"
                           zFract="0.45539601"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23706"
                           xFract="0.30053266"
                           y3="7.18578"
                           yFract="0.80106887"
                           z3="10.35578"
                           zFract="0.45538712"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.4123"
                           xFract="0.80081258"
                           y3="7.18546"
                           yFract="0.80103319"
                           z3="10.67127"
                           zFract="0.45532966"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.74077"
                           xFract="0.73266241"
                           y3="2.02157"
                           yFract="0.22536409"
                           z3="8.9455"
                           zFract="0.39317882"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61014"
                           yFract="0.06801825"
                           z3="5.38107"
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                           y3="2.85553"
                           yFract="0.31833373"
                           z3="5.52661"
                           zFract="0.24899603"/>
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                           x3="3.65361"
                           xFract="0.31949988"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.53991"
                           zFract="0.24964918"/>
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                           xFract="0.31779775"
                           y3="2.85729"
                           yFract="0.31852994"
                           z3="5.67485"
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                           y3="1.30268"
                           yFract="0.14522242"
                           z3="7.51383"
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                           xFract="0.14075094"
                           y3="3.53048"
                           yFract="0.39357698"
                           z3="7.73329"
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                           y3="1.27835"
                           yFract="0.14251012"
                           z3="7.72309"
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                           yFract="0.39472857"
                           z3="7.88259"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="1.51089"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.41843362"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.99343384"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.49343384"
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                           yFract="0.5678566"
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                           yFract="0.81944407"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           xFract="0.24343304"
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                           yFract="0.49343384"
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                           zFract="0.15000424"/>
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
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                           z3="3.80624"
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                           z3="5.38257"
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                           xFract="0.06973678"
                           y3="2.85507"
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                           z3="5.53929"
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                           xFract="0.14076612"
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                           yFract="0.39358144"
                           z3="7.73357"
                           zFract="0.34868396"/>
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                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.72279"
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                           z3="7.8808"
                           zFract="0.3480511"/>
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                           y3="5.99601"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="11.65751"
                           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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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           zFract="0.15000404"/>
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                           zFract="0.15000403"/>
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                           yFract="0.24343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
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                           z3="5.69698"
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                           y3="7.35018"
                           yFract="0.81939614"
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                           z3="5.82667"
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                           y3="7.34159"
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                           y3="2.86272"
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                           z3="7.82351"
                           zFract="0.34536584"/>
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                           z3="7.9040"
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                  <formula concise="HCu64I3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04156"
                           xFract="0.06679183"
                           y3="0.61029"
                           yFract="0.06803497"
                           z3="5.38032"
                           zFract="0.2496552"/>
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                           x3="2.36239"
                           xFract="0.06982577"
                           y3="2.85486"
                           yFract="0.31825904"
                           z3="5.52443"
                           zFract="0.24888998"/>
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                           x3="3.65438"
                           xFract="0.31961263"
                           y3="0.60572"
                           yFract="0.06752551"
                           z3="5.53908"
                           zFract="0.24960898"/>
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                           xFract="0.3177523"
                           y3="2.85689"
                           yFract="0.31848535"
                           z3="5.67354"
                           zFract="0.2485129"/>
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                           x3="2.20602"
                           xFract="0.14094849"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.51432"
                           zFract="0.34575731"/>
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                           x3="3.48482"
                           xFract="0.14082311"
                           y3="3.53019"
                           yFract="0.39354465"
                           z3="7.73396"
                           zFract="0.34870175"/>
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                           x3="4.81513"
                           xFract="0.39446076"
                           y3="1.27841"
                           yFract="0.14251681"
                           z3="7.72343"
                           zFract="0.34812736"/>
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                           x3="6.10333"
                           xFract="0.39331266"
                           y3="3.54149"
                           yFract="0.39480438"
                           z3="7.87942"
                           zFract="0.34798551"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.74343314"
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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"
                           z3="3.96452"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           yFract="0.56782539"
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                           yFract="0.81938276"
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                           xFract="0.56650107"
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                           yFract="0.31864253"
                           z3="5.83114"
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                           yFract="0.06668272"
                           z3="5.8277"
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                           xFract="0.31834838"
                           y3="7.34148"
                           yFract="0.81842626"
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                           xFract="0.81869176"
                           y3="2.8617"
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                           xFract="0.1436257"
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                           yFract="0.64394598"
                           z3="7.82392"
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                           y3="1.31178"
                           yFract="0.14623689"
                           z3="7.90474"
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                           xFract="0.14108983"
                           y3="8.03596"
                           yFract="0.89584671"
                           z3="8.04527"
                           zFract="0.34837782"/>
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                           x3="8.7110"
                           xFract="0.64612653"
                           y3="3.52808"
                           yFract="0.39330943"
                           z3="8.06017"
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                           xFract="0.39627595"
                           y3="5.74646"
                           yFract="0.64061385"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.13">
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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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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04284"
                           xFract="0.0669722"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.37743"
                           zFract="0.24951695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36341"
                           xFract="0.06993992"
                           y3="2.85458"
                           yFract="0.31822783"
                           z3="5.52236"
                           zFract="0.2487899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65501"
                           xFract="0.31970296"
                           y3="0.60519"
                           yFract="0.06746642"
                           z3="5.5388"
                           zFract="0.24959484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92863"
                           xFract="0.31778298"
                           y3="2.85679"
                           yFract="0.3184742"
                           z3="5.67229"
                           zFract="0.24845337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21045"
                           xFract="0.14139448"
                           y3="1.30157"
                           yFract="0.14509868"
                           z3="7.5152"
                           zFract="0.34578656"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48533"
                           xFract="0.14089518"
                           y3="3.52978"
                           yFract="0.39349895"
                           z3="7.73446"
                           zFract="0.34872454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81583"
                           xFract="0.39450343"
                           y3="1.27886"
                           yFract="0.14256698"
                           z3="7.72426"
                           zFract="0.34816372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10373"
                           xFract="0.39336687"
                           y3="3.54121"
                           yFract="0.39477316"
                           z3="7.87765"
                           zFract="0.34790137"/>
                     <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"/>
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                           id="a33"
                           x3="3.62485"
                           xFract="0.06755948"
                           y3="5.09327"
                           yFract="0.5677964"
                           z3="5.6979"
                           zFract="0.24968778"/>
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                           id="a34"
                           x3="6.24846"
                           xFract="0.56934361"
                           y3="0.62417"
                           yFract="0.06958231"
                           z3="5.73443"
                           zFract="0.25130359"/>
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                           id="a35"
                           x3="4.92505"
                           xFract="0.06792952"
                           y3="7.3499"
                           yFract="0.81936492"
                           z3="5.85469"
                           zFract="0.2495598"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50282"
                           xFract="0.56657476"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.83688"
                           zFract="0.24878463"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22887"
                           xFract="0.3191187"
                           y3="5.0961"
                           yFract="0.56811189"
                           z3="5.85457"
                           zFract="0.24955605"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80975"
                           xFract="0.81833556"
                           y3="0.59885"
                           yFract="0.06675964"
                           z3="5.83344"
                           zFract="0.24862352"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51156"
                           xFract="0.31842865"
                           y3="7.34134"
                           yFract="0.81841066"
                           z3="5.98393"
                           zFract="0.24820431"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11141"
                           xFract="0.81857519"
                           y3="2.86037"
                           yFract="0.3188733"
                           z3="5.95865"
                           zFract="0.24699418"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80448"
                           xFract="0.14367566"
                           y3="5.77599"
                           yFract="0.64390585"
                           z3="7.82445"
                           zFract="0.34540969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4455"
                           xFract="0.64691004"
                           y3="1.31108"
                           yFract="0.14615885"
                           z3="7.90568"
                           zFract="0.34907585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07793"
                           xFract="0.14145937"
                           y3="8.03263"
                           yFract="0.89547548"
                           z3="8.04582"
                           zFract="0.3484038"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71244"
                           xFract="0.64625184"
                           y3="3.52833"
                           yFract="0.3933373"
                           z3="8.06104"
                           zFract="0.34904218"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39976"
                           xFract="0.39609206"
                           y3="5.74817"
                           yFract="0.64080448"
                           z3="8.0467"
                           zFract="0.34844644"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00418"
                           xFract="0.89468234"
                           y3="1.30318"
                           yFract="0.14527816"
                           z3="8.04901"
                           zFract="0.34846389"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68476"
                           xFract="0.39402212"
                           y3="8.02228"
                           yFract="0.89432167"
                           z3="8.20228"
                           zFract="0.34827607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27974"
                           xFract="0.89400333"
                           y3="3.53581"
                           yFract="0.39417117"
                           z3="8.14198"
                           zFract="0.345438"/>
                     <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"
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                           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"
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 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"/>
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                     <bond atomRefs2="a44 a68" order="S"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
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                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="1.04592"
                           xFract="0.06735378"
                           y3="0.60776"
                           yFract="0.06775293"
                           z3="5.37938"
                           zFract="0.24960252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36313"
                           xFract="0.06993617"
                           y3="2.85416"
                           yFract="0.31818101"
                           z3="5.52141"
                           zFract="0.24874662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65715"
                           xFract="0.31990871"
                           y3="0.60521"
                           yFract="0.06746865"
                           z3="5.53922"
                           zFract="0.24960844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93064"
                           xFract="0.31799505"
                           y3="2.85647"
                           yFract="0.31843853"
                           z3="5.67129"
                           zFract="0.24840096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20985"
                           xFract="0.14135426"
                           y3="1.30125"
                           yFract="0.14506301"
                           z3="7.51342"
                           zFract="0.3457049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48556"
                           xFract="0.14089798"
                           y3="3.53013"
                           yFract="0.39353797"
                           z3="7.73399"
                           zFract="0.34870113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81654"
                           xFract="0.39455707"
                           y3="1.27913"
                           yFract="0.14259708"
                           z3="7.72522"
                           zFract="0.34820649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10591"
                           xFract="0.39360148"
                           y3="3.54078"
                           yFract="0.39472522"
                           z3="7.87821"
                           zFract="0.34792221"/>
                     <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="3.62463"
                           xFract="0.06756042"
                           y3="5.09287"
                           yFract="0.56775181"
                           z3="5.69919"
                           zFract="0.24974991"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24593"
                           xFract="0.56920789"
                           y3="0.62221"
                           yFract="0.06936381"
                           z3="5.73083"
                           zFract="0.25114442"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92469"
                           xFract="0.06789417"
                           y3="7.34991"
                           yFract="0.81936604"
                           z3="5.8537"
                           zFract="0.24951415"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50245"
                           xFract="0.56643182"
                           y3="2.85946"
                           yFract="0.31877185"
                           z3="5.83726"
                           zFract="0.2488004"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22887"
                           xFract="0.31915479"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.85377"
                           zFract="0.24951942"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8128"
                           xFract="0.81875533"
                           y3="0.5966"
                           yFract="0.06650881"
                           z3="5.8347"
                           zFract="0.24867789"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51225"
                           xFract="0.31854866"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.98413"
                           zFract="0.24821335"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11159"
                           xFract="0.81867422"
                           y3="2.8589"
                           yFract="0.31870942"
                           z3="5.95987"
                           zFract="0.24705364"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80458"
                           xFract="0.14374196"
                           y3="5.77497"
                           yFract="0.64379214"
                           z3="7.82329"
                           zFract="0.34535641"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43543"
                           xFract="0.64618819"
                           y3="1.30655"
                           yFract="0.14565385"
                           z3="7.90111"
                           zFract="0.348897"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07736"
                           xFract="0.1413282"
                           y3="8.0340"
                           yFract="0.89562821"
                           z3="8.04387"
                           zFract="0.34831121"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71111"
                           xFract="0.6459889"
                           y3="3.53075"
                           yFract="0.39360708"
                           z3="8.06045"
                           zFract="0.34901416"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39969"
                           xFract="0.39605086"
                           y3="5.74879"
                           yFract="0.6408736"
                           z3="8.04643"
                           zFract="0.34843287"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00088"
                           xFract="0.89428616"
                           y3="1.30457"
                           yFract="0.14543312"
                           z3="8.05426"
                           zFract="0.34871863"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68731"
                           xFract="0.39426251"
                           y3="8.02239"
                           yFract="0.89433393"
                           z3="8.20109"
                           zFract="0.34821242"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28149"
                           xFract="0.89421414"
                           y3="3.53506"
                           yFract="0.39408756"
                           z3="8.1418"
                           zFract="0.34542572"/>
                     <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="8.7959"
                           xFract="0.56779699"
                           y3="5.08642"
                           yFract="0.56703277"
                           z3="6.01484"
                           zFract="0.24972169"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09371"
                           xFract="0.56731351"
                           y3="7.35426"
                           yFract="0.81985097"
                           z3="6.17281"
                           zFract="0.24963752"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39979"
                           xFract="0.81793316"
                           y3="5.11465"
                           yFract="0.57017984"
                           z3="6.15446"
                           zFract="0.24874401"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68065"
                           xFract="0.81818905"
                           y3="7.33967"
                           yFract="0.81822448"
                           z3="6.30413"
                           zFract="0.24838892"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97623"
                           xFract="0.64499539"
                           y3="5.75087"
                           yFract="0.64110548"
                           z3="8.14816"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.91843362"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="1.04639"
                           xFract="0.06740976"
                           y3="0.60757"
                           yFract="0.06773174"
                           z3="5.38101"
                           zFract="0.24967834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36355"
                           xFract="0.06999121"
                           y3="2.8539"
                           yFract="0.31815202"
                           z3="5.52114"
                           zFract="0.24873311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65791"
                           xFract="0.31996052"
                           y3="0.6056"
                           yFract="0.06751213"
                           z3="5.53934"
                           zFract="0.24961125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93124"
                           xFract="0.31805471"
                           y3="2.85644"
                           yFract="0.31843518"
                           z3="5.67168"
                           zFract="0.24841767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20828"
                           xFract="0.14120194"
                           y3="1.30126"
                           yFract="0.14506412"
                           z3="7.51282"
                           zFract="0.34568112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48644"
                           xFract="0.14100914"
                           y3="3.52966"
                           yFract="0.39348557"
                           z3="7.73352"
                           zFract="0.34867721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81562"
                           xFract="0.39447092"
                           y3="1.27908"
                           yFract="0.1425915"
                           z3="7.72518"
                           zFract="0.34820734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10624"
                           xFract="0.39361783"
                           y3="3.54106"
                           yFract="0.39475644"
                           z3="7.87921"
                           zFract="0.34796793"/>
                     <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="3.62419"
                           xFract="0.06752789"
                           y3="5.09269"
                           yFract="0.56773174"
                           z3="5.69887"
                           zFract="0.24973639"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24512"
                           xFract="0.56917846"
                           y3="0.62133"
                           yFract="0.06926571"
                           z3="5.72828"
                           zFract="0.251028"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92509"
                           xFract="0.06797948"
                           y3="7.34907"
                           yFract="0.81927239"
                           z3="5.85347"
                           zFract="0.24950355"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5034"
                           xFract="0.56651199"
                           y3="2.85967"
                           yFract="0.31879526"
                           z3="5.83543"
                           zFract="0.24871102"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22892"
                           xFract="0.31915796"
                           y3="5.09548"
                           yFract="0.56804277"
                           z3="5.85399"
                           zFract="0.24952959"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81396"
                           xFract="0.81885857"
                           y3="0.59676"
                           yFract="0.06652665"
                           z3="5.83379"
                           zFract="0.24863137"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51229"
                           xFract="0.31855419"
                           y3="7.34035"
                           yFract="0.81830029"
                           z3="5.98409"
                           zFract="0.2482114"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11167"
                           xFract="0.81871249"
                           y3="2.85835"
                           yFract="0.31864811"
                           z3="5.9593"
                           zFract="0.24702745"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80515"
                           xFract="0.14381872"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="7.82249"
                           zFract="0.3453177"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43243"
                           xFract="0.64594317"
                           y3="1.30574"
                           yFract="0.14556355"
                           z3="7.8988"
                           zFract="0.34879809"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07734"
                           xFract="0.14125352"
                           y3="8.03531"
                           yFract="0.89577425"
                           z3="8.04374"
                           zFract="0.34830296"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70964"
                           xFract="0.64595953"
                           y3="3.52872"
                           yFract="0.39338078"
                           z3="8.06064"
                           zFract="0.34903075"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40014"
                           xFract="0.39605105"
                           y3="5.74957"
                           yFract="0.64096055"
                           z3="8.04633"
                           zFract="0.34842556"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99673"
                           xFract="0.89381226"
                           y3="1.30588"
                           yFract="0.14557916"
                           z3="8.05757"
                           zFract="0.34888448"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68786"
                           xFract="0.39432067"
                           y3="8.0223"
                           yFract="0.8943239"
                           z3="8.20116"
                           zFract="0.34821429"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28177"
                           xFract="0.89424787"
                           y3="3.53494"
                           yFract="0.39407418"
                           z3="8.1421"
                           zFract="0.34543926"/>
                     <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="8.79656"
                           xFract="0.5677836"
                           y3="5.08781"
                           yFract="0.56718772"
                           z3="6.01461"
                           zFract="0.24970662"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09508"
                           xFract="0.56744816"
                           y3="7.35422"
                           yFract="0.81984651"
                           z3="6.17256"
                           zFract="0.24962184"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39981"
                           xFract="0.81797174"
                           y3="5.11399"
                           yFract="0.57010626"
                           z3="6.15455"
                           zFract="0.2487493"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68116"
                           xFract="0.81823002"
                           y3="7.33982"
                           yFract="0.81824121"
                           z3="6.30443"
                           zFract="0.24840134"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9768"
                           xFract="0.64508048"
                           y3="5.75033"
                           yFract="0.64104528"
                           z3="8.14751"
                           zFract="0.3457599"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25474"
                           xFract="0.64240472"
                           y3="8.02306"
                           yFract="0.89440862"
                           z3="8.35766"
                           zFract="0.34818516"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54455"
                           xFract="0.89323697"
                           y3="5.7513"
                           yFract="0.64115341"
                           z3="8.36642"
                           zFract="0.34867052"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86172"
                           xFract="0.89494588"
                           y3="8.01336"
                           yFract="0.89332727"
                           z3="8.51191"
                           zFract="0.34795172"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66421"
                           xFract="0.30073976"
                           y3="2.70342"
                           yFract="0.30137655"
                           z3="10.04019"
                           zFract="0.4554172"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23831"
                           xFract="0.30079287"
                           y3="7.18327"
                           yFract="0.80078905"
                           z3="10.35489"
                           zFract="0.45534574"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41156"
                           xFract="0.8007566"
                           y3="7.18518"
                           yFract="0.80100198"
                           z3="10.67292"
                           zFract="0.45541006"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65852"
                           xFract="0.72532315"
                           y3="2.01056"
                           yFract="0.2241367"
                           z3="8.92605"
                           zFract="0.39251748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.73331"
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                           yFract="0.14258593"
                           z3="7.72504"
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                           yFract="0.39477985"
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <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="1.04615"
                           xFract="0.06737657"
                           y3="0.60775"
                           yFract="0.06775181"
                           z3="5.38316"
                           zFract="0.2497801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36437"
                           xFract="0.07008658"
                           y3="2.85361"
                           yFract="0.31811969"
                           z3="5.52099"
                           zFract="0.24872416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6585"
                           xFract="0.31997979"
                           y3="0.60628"
                           yFract="0.06758794"
                           z3="5.53942"
                           zFract="0.24961218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9316"
                           xFract="0.31808674"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.6727"
                           zFract="0.24846464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20577"
                           xFract="0.14095209"
                           y3="1.30139"
                           yFract="0.14507862"
                           z3="7.51238"
                           zFract="0.3456674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48789"
                           xFract="0.14120095"
                           y3="3.52873"
                           yFract="0.39338189"
                           z3="7.73287"
                           zFract="0.34864394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81378"
                           xFract="0.3943025"
                           y3="1.27891"
                           yFract="0.14257255"
                           z3="7.72478"
                           zFract="0.34819407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10607"
                           xFract="0.39356697"
                           y3="3.54168"
                           yFract="0.39482556"
                           z3="7.88076"
                           zFract="0.34804047"/>
                     <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="3.62351"
                           xFract="0.06747215"
                           y3="5.09251"
                           yFract="0.56771168"
                           z3="5.69788"
                           zFract="0.24969197"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24459"
                           xFract="0.56917498"
                           y3="0.62047"
                           yFract="0.06916983"
                           z3="5.72507"
                           zFract="0.25087961"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92591"
                           xFract="0.06814038"
                           y3="7.3476"
                           yFract="0.81910852"
                           z3="5.8534"
                           zFract="0.24950034"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50518"
                           xFract="0.56670016"
                           y3="2.85938"
                           yFract="0.31876293"
                           z3="5.83214"
                           zFract="0.24855125"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22901"
                           xFract="0.31915222"
                           y3="5.09574"
                           yFract="0.56807176"
                           z3="5.85463"
                           zFract="0.24955908"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81493"
                           xFract="0.81889348"
                           y3="0.59782"
                           yFract="0.06664482"
                           z3="5.83179"
                           zFract="0.2485325"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51212"
                           xFract="0.31852165"
                           y3="7.34064"
                           yFract="0.81833262"
                           z3="5.98397"
                           zFract="0.24820574"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11173"
                           xFract="0.81874384"
                           y3="2.85789"
                           yFract="0.31859683"
                           z3="5.9579"
                           zFract="0.24696204"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80612"
                           xFract="0.14393192"
                           y3="5.77423"
                           yFract="0.64370964"
                           z3="7.82148"
                           zFract="0.34526786"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43063"
                           xFract="0.64576085"
                           y3="1.30589"
                           yFract="0.14558027"
                           z3="7.89634"
                           zFract="0.34868704"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07751"
                           xFract="0.14117055"
                           y3="8.0371"
                           yFract="0.8959738"
                           z3="8.04418"
                           zFract="0.34832022"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70755"
                           xFract="0.6459985"
                           y3="3.52438"
                           yFract="0.39289696"
                           z3="8.06118"
                           zFract="0.34906949"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40093"
                           xFract="0.39606355"
                           y3="5.75072"
                           yFract="0.64108876"
                           z3="8.04623"
                           zFract="0.34841664"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99064"
                           xFract="0.89312306"
                           y3="1.30769"
                           yFract="0.14578094"
                           z3="8.06154"
                           zFract="0.34908621"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68795"
                           xFract="0.39433992"
                           y3="8.02211"
                           yFract="0.89430272"
                           z3="8.2017"
                           zFract="0.3482398"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28165"
                           xFract="0.89423294"
                           y3="3.5350"
                           yFract="0.39408087"
                           z3="8.14269"
                           zFract="0.34546732"/>
                     <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="8.79751"
                           xFract="0.56783268"
                           y3="5.08858"
                           yFract="0.56727356"
                           z3="6.01504"
                           zFract="0.24972286"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09704"
                           xFract="0.56764651"
                           y3="7.35406"
                           yFract="0.81982868"
                           z3="6.17202"
                           zFract="0.24959099"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4001"
                           xFract="0.81804698"
                           y3="5.11314"
                           yFract="0.5700115"
                           z3="6.15501"
                           zFract="0.24877157"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68172"
                           xFract="0.81830637"
                           y3="7.33942"
                           yFract="0.81819661"
                           z3="6.30531"
                           zFract="0.24844189"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97703"
                           xFract="0.64518545"
                           y3="5.74884"
                           yFract="0.64087917"
                           z3="8.14652"
                           zFract="0.34571505"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25547"
                           xFract="0.64255303"
                           y3="8.02166"
                           yFract="0.89425255"
                           z3="8.35741"
                           zFract="0.34817361"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54576"
                           xFract="0.89334116"
                           y3="5.75153"
                           yFract="0.64117905"
                           z3="8.36578"
                           zFract="0.34863647"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8625"
                           xFract="0.8950396"
                           y3="8.01303"
                           yFract="0.89329048"
                           z3="8.51411"
                           zFract="0.34805375"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66448"
                           xFract="0.30081417"
                           y3="2.70255"
                           yFract="0.30127956"
                           z3="10.03993"
                           zFract="0.45540562"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23915"
                           xFract="0.30089739"
                           y3="7.18285"
                           yFract="0.80074223"
                           z3="10.35433"
                           zFract="0.45531761"/>
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                           id="a67"
                           x3="12.41202"
                           xFract="0.80080217"
                           y3="7.18516"
                           yFract="0.80099975"
                           z3="10.67247"
                           zFract="0.45538755"/>
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                           id="a68"
                           x3="8.64825"
                           xFract="0.72445979"
                           y3="2.00823"
                           yFract="0.22387695"
                           z3="8.92584"
                           zFract="0.39254111"/>
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                  <formula concise="HCu64I3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60766"
                           yFract="0.06774178"
                           z3="5.3821"
                           zFract="0.24972993"/>
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                           xFract="0.07003917"
                           y3="2.85375"
                           yFract="0.3181353"
                           z3="5.52106"
                           zFract="0.24872841"/>
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                           x3="3.65821"
                           xFract="0.31997008"
                           y3="0.60595"
                           yFract="0.06755115"
                           z3="5.53938"
                           zFract="0.24961169"/>
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                           x3="4.93142"
                           xFract="0.31807045"
                           y3="2.85647"
                           yFract="0.31843853"
                           z3="5.6722"
                           zFract="0.24844162"/>
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                           x3="2.2070"
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                           y3="1.30133"
                           yFract="0.14507193"
                           z3="7.51259"
                           zFract="0.34567385"/>
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                           x3="3.48717"
                           xFract="0.14110581"
                           y3="3.52919"
                           yFract="0.39343317"
                           z3="7.73319"
                           zFract="0.34866033"/>
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                           id="a15"
                           x3="4.81468"
                           xFract="0.39438505"
                           y3="1.27899"
                           yFract="0.14258147"
                           z3="7.72497"
                           zFract="0.3482003"/>
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                           xFract="0.39359233"
                           y3="3.54138"
                           yFract="0.39479211"
                           z3="7.8800"
                           zFract="0.34800488"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           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"
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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"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="5.0926"
                           yFract="0.56772171"
                           z3="5.69837"
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                           yFract="0.06921665"
                           z3="5.72665"
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                           y3="7.34832"
                           yFract="0.81918878"
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                           y3="2.85952"
                           yFract="0.31877854"
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                           xFract="0.31915461"
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                           yFract="0.56805726"
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                           yFract="0.06658685"
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                           xFract="0.31853716"
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                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a26" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a27" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a39" order="S"/>
                     <bond atomRefs2="a25 a35" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a40" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a36" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a39" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a40" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 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 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 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="68">-0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="68">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="68">0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="68">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.49354883</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.48136594</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-92.48948787</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1251</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2435523E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04445"
                        xFract="0.0671767"
                        y3="0.60839"
                        yFract="0.06782316"
                        z3="5.3826"
                        zFract="0.24975753"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36419"
                        xFract="0.07006418"
                        y3="2.8537"
                        yFract="0.31812973"
                        z3="5.52131"
                        zFract="0.24873961"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65763"
                        xFract="0.31992512"
                        y3="0.60575"
                        yFract="0.06752885"
                        z3="5.53943"
                        zFract="0.24961605"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93194"
                        xFract="0.31810683"
                        y3="2.85672"
                        yFract="0.3184664"
                        z3="5.67275"
                        zFract="0.24846563"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20511"
                        xFract="0.14087219"
                        y3="1.30168"
                        yFract="0.14511094"
                        z3="7.51323"
                        zFract="0.3457089"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48741"
                        xFract="0.14114844"
                        y3="3.52884"
                        yFract="0.39339416"
                        z3="7.73268"
                        zFract="0.34863618"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81384"
                        xFract="0.39435605"
                        y3="1.27805"
                        yFract="0.14247668"
                        z3="7.72408"
                        zFract="0.34816233"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10595"
                        xFract="0.39354315"
                        y3="3.5419"
                        yFract="0.39485008"
                        z3="7.88015"
                        zFract="0.34801169"/>
                  <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="0.06752303"
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4447.657409999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
