<?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">2025-09-03T17:13:58.000</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="1.08304001"
                        xFract="0.06986962"
                        y3="0.62707073"
                        yFract="0.06990568"
                        z3="5.36692451"
                        zFract="0.24887589"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36225316"
                        xFract="0.07004497"
                        y3="2.85067446"
                        yFract="0.31779244"
                        z3="5.51752493"
                        zFract="0.24857179"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6483177"
                        xFract="0.31775424"
                        y3="0.62863289"
                        yFract="0.07007983"
                        z3="5.51755908"
                        zFract="0.2485735"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9486493"
                        xFract="0.31929261"
                        y3="2.86445293"
                        yFract="0.31932846"
                        z3="5.70343447"
                        zFract="0.24985126"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18476168"
                        xFract="0.14093706"
                        y3="1.26509089"
                        yFract="0.141032"
                        z3="7.58175404"
                        zFract="0.3490596"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51022857"
                        xFract="0.14206582"
                        y3="3.55204084"
                        yFract="0.39598058"
                        z3="7.73445057"
                        zFract="0.34861507"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82796912"
                        xFract="0.3959059"
                        y3="1.27473542"
                        yFract="0.14210717"
                        z3="7.73470074"
                        zFract="0.34862786"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.097378"
                        xFract="0.39341628"
                        y3="3.52926316"
                        yFract="0.39344133"
                        z3="7.88478379"
                        zFract="0.34827601"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.61746904"
                        xFract="0.06725292"
                        y3="5.08594219"
                        yFract="0.5669795"
                        z3="5.71110952"
                        zFract="0.25034414"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92264948"
                        xFract="0.06825492"
                        y3="7.33986165"
                        yFract="0.81824585"
                        z3="5.81690466"
                        zFract="0.24780193"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23142063"
                        xFract="0.31970542"
                        y3="5.08997431"
                        yFract="0.567429"
                        z3="5.83539273"
                        zFract="0.24865472"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50645745"
                        xFract="0.31909186"
                        y3="7.32051482"
                        yFract="0.81608907"
                        z3="6.00281311"
                        zFract="0.24914414"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80393443"
                        xFract="0.14228306"
                        y3="5.80011807"
                        yFract="0.64659564"
                        z3="7.82771269"
                        zFract="0.3455248"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07384631"
                        xFract="0.14189115"
                        y3="8.01774601"
                        yFract="0.89381622"
                        z3="8.00318906"
                        zFract="0.34643041"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.3759028"
                        xFract="0.39013384"
                        y3="5.81393628"
                        yFract="0.64813609"
                        z3="8.06173791"
                        zFract="0.34911447"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66058036"
                        xFract="0.39185208"
                        y3="8.01926781"
                        yFract="0.89398587"
                        z3="8.12730708"
                        zFract="0.34481593"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21155967"
                        xFract="0.56691372"
                        y3="0.60369383"
                        yFract="0.06729963"
                        z3="5.71132459"
                        zFract="0.25035485"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51742146"
                        xFract="0.56740212"
                        y3="2.8680482"
                        yFract="0.31972926"
                        z3="5.83520544"
                        zFract="0.24864598"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81637707"
                        xFract="0.81820064"
                        y3="0.61281549"
                        yFract="0.06831651"
                        z3="5.81681429"
                        zFract="0.24779718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0870217"
                        xFract="0.81607736"
                        y3="2.86289731"
                        yFract="0.31915504"
                        z3="6.00258334"
                        zFract="0.24913177"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42188436"
                        xFract="0.64653192"
                        y3="1.27678081"
                        yFract="0.14233519"
                        z3="7.82776855"
                        zFract="0.34552778"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.71567669"
                        xFract="0.64813241"
                        y3="3.50009911"
                        yFract="0.39019013"
                        z3="8.06094025"
                        zFract="0.34907529"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97780244"
                        xFract="0.89380363"
                        y3="1.27308768"
                        yFract="0.14192348"
                        z3="8.00305288"
                        zFract="0.3464234"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26745942"
                        xFract="0.89393326"
                        y3="3.51569459"
                        yFract="0.39192871"
                        z3="8.12720266"
                        zFract="0.34481029"/>
                  <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="8.81670598"
                        xFract="0.56886191"
                        y3="5.10346062"
                        yFract="0.56893245"
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                        id="a58"
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                        y3="7.33641457"
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                        z3="6.16016974"
                        zFract="0.2490393"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39476391"
                        xFract="0.81781298"
                        y3="5.10806513"
                        yFract="0.56944576"
                        z3="6.16035319"
                        zFract="0.24904737"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67663737"
                        xFract="0.81792688"
                        y3="7.33740632"
                        yFract="0.81797213"
                        z3="6.3093243"
                        zFract="0.24864919"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97361339"
                        xFract="0.64350387"
                        y3="5.77317443"
                        yFract="0.64359197"
                        z3="8.21342"
                        zFract="0.34883857"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27154136"
                        xFract="0.64296492"
                        y3="8.04221862"
                        yFract="0.89654442"
                        z3="8.37384601"
                        zFract="0.34886785"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58805762"
                        xFract="0.8965002"
                        y3="5.76827085"
                        yFract="0.64304532"
                        z3="8.37379362"
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                        y3="8.03067473"
                        yFract="0.89525751"
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               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <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"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.08221"
                           xFract="0.06981553"
                           y3="0.6266"
                           yFract="0.0698532"
                           z3="5.36817"
                           zFract="0.2489378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36212"
                           xFract="0.07002513"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.51745"
                           zFract="0.24856843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31776558"
                           y3="0.62845"
                           yFract="0.07005944"
                           z3="5.51749"
                           zFract="0.24857051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94855"
                           xFract="0.31928651"
                           y3="2.86439"
                           yFract="0.31932145"
                           z3="5.70364"
                           zFract="0.24986134"/>
                     <atom elementType="Cu"
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                           x3="2.18477"
                           xFract="0.14093514"
                           y3="1.26514"
                           yFract="0.14103748"
                           z3="7.58129"
                           zFract="0.34903761"/>
                     <atom elementType="Cu"
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                           x3="3.51028"
                           xFract="0.14206473"
                           y3="3.55215"
                           yFract="0.39599275"
                           z3="7.73431"
                           zFract="0.34860811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82805"
                           xFract="0.39591457"
                           y3="1.27472"
                           yFract="0.14210545"
                           z3="7.73454"
                           zFract="0.34862007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09678"
                           xFract="0.39337253"
                           y3="3.52901"
                           yFract="0.39341311"
                           z3="7.88455"
                           zFract="0.34826714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61781"
                           xFract="0.06727545"
                           y3="5.08613"
                           yFract="0.56700044"
                           z3="5.71168"
                           zFract="0.25036974"/>
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                           id="a26"
                           x3="4.92194"
                           xFract="0.06814922"
                           y3="7.34053"
                           yFract="0.81832036"
                           z3="5.81515"
                           zFract="0.24772013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23136"
                           xFract="0.31973312"
                           y3="5.08937"
                           yFract="0.56736163"
                           z3="5.83411"
                           zFract="0.24859542"/>
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                           x3="7.50752"
                           xFract="0.31917263"
                           y3="7.32091"
                           yFract="0.81613312"
                           z3="6.00074"
                           zFract="0.24904267"/>
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                           x3="4.80358"
                           xFract="0.14225091"
                           y3="5.80008"
                           yFract="0.6465914"
                           z3="7.8294"
                           zFract="0.34560544"/>
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                           x3="6.07372"
                           xFract="0.14169824"
                           y3="8.0210"
                           yFract="0.89417897"
                           z3="8.00322"
                           zFract="0.3464268"/>
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                           xFract="0.39048506"
                           y3="5.81215"
                           yFract="0.64793696"
                           z3="8.06215"
                           zFract="0.34912936"/>
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                           x3="8.66179"
                           xFract="0.39193446"
                           y3="8.01989"
                           yFract="0.89405523"
                           z3="8.12724"
                           zFract="0.34480824"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21192"
                           xFract="0.56693766"
                           y3="0.60389"
                           yFract="0.0673215"
                           z3="5.71188"
                           zFract="0.25037967"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51687"
                           xFract="0.56733372"
                           y3="2.86832"
                           yFract="0.31975956"
                           z3="5.83387"
                           zFract="0.24858415"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81662"
                           xFract="0.81827774"
                           y3="0.61185"
                           yFract="0.06820888"
                           z3="5.81504"
                           zFract="0.24771443"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08787"
                           xFract="0.81612034"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="6.00058"
                           zFract="0.24903369"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42134"
                           xFract="0.64650544"
                           y3="1.27631"
                           yFract="0.1422827"
                           z3="7.82926"
                           zFract="0.34560046"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.5">
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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"
                           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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07473"
                           xFract="0.06932904"
                           y3="0.62234"
                           yFract="0.0693783"
                           z3="5.37934"
                           zFract="0.24949315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36095"
                           xFract="0.0698515"
                           y3="2.85189"
                           yFract="0.31792795"
                           z3="5.51681"
                           zFract="0.24853981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64843"
                           xFract="0.3178691"
                           y3="0.62676"
                           yFract="0.06987104"
                           z3="5.5169"
                           zFract="0.24854523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94762"
                           xFract="0.31922993"
                           y3="2.86379"
                           yFract="0.31925456"
                           z3="5.70552"
                           zFract="0.24995367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18487"
                           xFract="0.14092093"
                           y3="1.26557"
                           yFract="0.14108541"
                           z3="7.5771"
                           zFract="0.34883905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51072"
                           xFract="0.14205506"
                           y3="3.55309"
                           yFract="0.39609754"
                           z3="7.73303"
                           zFract="0.34854492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82879"
                           xFract="0.3959911"
                           y3="1.27463"
                           yFract="0.14209542"
                           z3="7.73312"
                           zFract="0.34855114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09143"
                           xFract="0.39298365"
                           y3="3.5267"
                           yFract="0.39315559"
                           z3="7.8824"
                           zFract="0.34818506"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62092"
                           xFract="0.06748223"
                           y3="5.08782"
                           yFract="0.56718884"
                           z3="5.71676"
                           zFract="0.25059746"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91557"
                           xFract="0.06720084"
                           y3="7.34652"
                           yFract="0.81898812"
                           z3="5.7994"
                           zFract="0.2469859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23085"
                           xFract="0.31998535"
                           y3="5.08394"
                           yFract="0.5667563"
                           z3="5.82257"
                           zFract="0.24806186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5171"
                           xFract="0.31990043"
                           y3="7.32448"
                           yFract="0.81653111"
                           z3="5.9821"
                           zFract="0.24813019"/>
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                           id="a29"
                           x3="4.80039"
                           xFract="0.14196143"
                           y3="5.79974"
                           yFract="0.64655349"
                           z3="7.84463"
                           zFract="0.3463333"/>
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                           id="a30"
                           x3="6.07257"
                           xFract="0.13996002"
                           y3="8.0503"
                           yFract="0.89744533"
                           z3="8.00351"
                           zFract="0.34639486"/>
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                           id="a31"
                           x3="7.40199"
                           xFract="0.39364824"
                           y3="5.79606"
                           yFract="0.64614325"
                           z3="8.06582"
                           zFract="0.34926152"/>
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                           id="a32"
                           x3="8.67265"
                           xFract="0.39267215"
                           y3="8.02551"
                           yFract="0.89468175"
                           z3="8.12664"
                           zFract="0.34473923"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21513"
                           xFract="0.56714799"
                           y3="0.60569"
                           yFract="0.06752216"
                           z3="5.71688"
                           zFract="0.25060315"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51192"
                           xFract="0.56672196"
                           y3="2.87072"
                           yFract="0.32002711"
                           z3="5.82186"
                           zFract="0.24802816"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81884"
                           xFract="0.81897434"
                           y3="0.60317"
                           yFract="0.06724123"
                           z3="5.79904"
                           zFract="0.24696813"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09553"
                           xFract="0.81651039"
                           y3="2.86991"
                           yFract="0.31993681"
                           z3="5.98251"
                           zFract="0.24814906"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41642"
                           xFract="0.64626642"
                           y3="1.27205"
                           yFract="0.1418078"
                           z3="7.84264"
                           zFract="0.34625263"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71329"
                           xFract="0.64621795"
                           y3="3.53042"
                           yFract="0.39357029"
                           z3="8.06575"
                           zFract="0.34925832"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99324"
                           xFract="0.89586107"
                           y3="1.26291"
                           yFract="0.14078888"
                           z3="8.01127"
                           zFract="0.34678329"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27871"
                           xFract="0.89462067"
                           y3="3.5229"
                           yFract="0.39273197"
                           z3="8.12649"
                           zFract="0.34473219"/>
                     <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"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07194"
                           xFract="0.06911043"
                           y3="0.62142"
                           yFract="0.06927574"
                           z3="5.38206"
                           zFract="0.24963099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36092"
                           xFract="0.06984194"
                           y3="2.85201"
                           yFract="0.31794133"
                           z3="5.51598"
                           zFract="0.24850056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64839"
                           xFract="0.3178719"
                           y3="0.62664"
                           yFract="0.06985766"
                           z3="5.5161"
                           zFract="0.24850782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94638"
                           xFract="0.31915116"
                           y3="2.86305"
                           yFract="0.31917206"
                           z3="5.70585"
                           zFract="0.24997404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18707"
                           xFract="0.14102752"
                           y3="1.26748"
                           yFract="0.14129834"
                           z3="7.57561"
                           zFract="0.34875926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51113"
                           xFract="0.14207915"
                           y3="3.55337"
                           yFract="0.39612875"
                           z3="7.73279"
                           zFract="0.34853195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82897"
                           xFract="0.39599462"
                           y3="1.27488"
                           yFract="0.14212329"
                           z3="7.73282"
                           zFract="0.34853605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09033"
                           xFract="0.39289954"
                           y3="3.5263"
                           yFract="0.393111"
                           z3="7.88224"
                           zFract="0.34818136"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62279"
                           xFract="0.06759802"
                           y3="5.08899"
                           yFract="0.56731927"
                           z3="5.71946"
                           zFract="0.25071742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91442"
                           xFract="0.0670447"
                           y3="7.34733"
                           yFract="0.81907842"
                           z3="5.79492"
                           zFract="0.24677664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23004"
                           xFract="0.31992482"
                           y3="5.08362"
                           yFract="0.56672062"
                           z3="5.8197"
                           zFract="0.24792941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52002"
                           xFract="0.3201366"
                           y3="7.32531"
                           yFract="0.81662364"
                           z3="5.97676"
                           zFract="0.2478686"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80272"
                           xFract="0.14204895"
                           y3="5.80222"
                           yFract="0.64682996"
                           z3="7.85199"
                           zFract="0.34666946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07384"
                           xFract="0.13992285"
                           y3="8.05318"
                           yFract="0.89776639"
                           z3="8.00556"
                           zFract="0.34648304"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40509"
                           xFract="0.39403952"
                           y3="5.79441"
                           yFract="0.64595931"
                           z3="8.0704"
                           zFract="0.34947127"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67654"
                           xFract="0.39294489"
                           y3="8.02737"
                           yFract="0.8948891"
                           z3="8.12566"
                           zFract="0.34467869"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21697"
                           xFract="0.5672731"
                           y3="0.60664"
                           yFract="0.06762807"
                           z3="5.71927"
                           zFract="0.25070894"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51123"
                           xFract="0.56667858"
                           y3="2.8703"
                           yFract="0.31998029"
                           z3="5.81889"
                           zFract="0.24789082"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81917"
                           xFract="0.81908954"
                           y3="0.60167"
                           yFract="0.06707401"
                           z3="5.79456"
                           zFract="0.24675845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09768"
                           xFract="0.81660827"
                           y3="2.87189"
                           yFract="0.32015754"
                           z3="5.97737"
                           zFract="0.2478972"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41728"
                           xFract="0.64635288"
                           y3="1.27199"
                           yFract="0.14180111"
                           z3="7.8487"
                           zFract="0.34653598"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71283"
                           xFract="0.64595414"
                           y3="3.53437"
                           yFract="0.39401064"
                           z3="8.07045"
                           zFract="0.34947465"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99548"
                           xFract="0.89605206"
                           y3="1.26337"
                           yFract="0.14084016"
                           z3="8.01418"
                           zFract="0.34691326"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28224"
                           xFract="0.89482695"
                           y3="3.52533"
                           yFract="0.39300286"
                           z3="8.12555"
                           zFract="0.34467363"/>
                     <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"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06747"
                           xFract="0.06869001"
                           y3="0.62121"
                           yFract="0.06925233"
                           z3="5.38359"
                           zFract="0.24971638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36164"
                           xFract="0.06993208"
                           y3="2.85164"
                           yFract="0.31790008"
                           z3="5.51353"
                           zFract="0.24838359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64818"
                           xFract="0.31780828"
                           y3="0.62742"
                           yFract="0.06994462"
                           z3="5.5137"
                           zFract="0.24839397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94268"
                           xFract="0.31891511"
                           y3="2.86086"
                           yFract="0.31892792"
                           z3="5.70566"
                           zFract="0.24997942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19473"
                           xFract="0.14141257"
                           y3="1.27388"
                           yFract="0.14201181"
                           z3="7.57339"
                           zFract="0.3486218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51226"
                           xFract="0.14217116"
                           y3="3.55368"
                           yFract="0.39616331"
                           z3="7.7329"
                           zFract="0.34853336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8291"
                           xFract="0.39595443"
                           y3="1.27583"
                           yFract="0.14222919"
                           z3="7.73276"
                           zFract="0.34853126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09032"
                           xFract="0.39288358"
                           y3="3.52657"
                           yFract="0.3931411"
                           z3="7.88322"
                           zFract="0.34822714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62715"
                           xFract="0.06785788"
                           y3="5.0919"
                           yFract="0.56764368"
                           z3="5.72532"
                           zFract="0.25097627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91494"
                           xFract="0.06717659"
                           y3="7.34586"
                           yFract="0.81891454"
                           z3="5.79046"
                           zFract="0.2465673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22755"
                           xFract="0.31953031"
                           y3="5.08639"
                           yFract="0.56702942"
                           z3="5.81788"
                           zFract="0.24784616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52339"
                           xFract="0.32044292"
                           y3="7.32566"
                           yFract="0.81666265"
                           z3="5.97135"
                           zFract="0.24760321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81324"
                           xFract="0.14256885"
                           y3="5.81117"
                           yFract="0.64782771"
                           z3="7.86697"
                           zFract="0.34733046"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07913"
                           xFract="0.14104227"
                           y3="8.04223"
                           yFract="0.89654569"
                           z3="8.01261"
                           zFract="0.34681847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39913"
                           xFract="0.39314188"
                           y3="5.8002"
                           yFract="0.64660477"
                           z3="8.08388"
                           zFract="0.35011438"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68247"
                           xFract="0.39337984"
                           y3="8.02986"
                           yFract="0.89516668"
                           z3="8.12262"
                           zFract="0.34451408"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22117"
                           xFract="0.5675647"
                           y3="0.6087"
                           yFract="0.06785772"
                           z3="5.72407"
                           zFract="0.2509197"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51236"
                           xFract="0.56696662"
                           y3="2.86708"
                           yFract="0.31962133"
                           z3="5.81707"
                           zFract="0.24780712"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81877"
                           xFract="0.81899867"
                           y3="0.60261"
                           yFract="0.0671788"
                           z3="5.7903"
                           zFract="0.24655718"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09977"
                           xFract="0.81667702"
                           y3="2.87429"
                           yFract="0.32042509"
                           z3="5.97227"
                           zFract="0.2476467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42385"
                           xFract="0.64682915"
                           y3="1.27485"
                           yFract="0.14211994"
                           z3="7.86043"
                           zFract="0.34706531"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71272"
                           xFract="0.64626114"
                           y3="3.52865"
                           yFract="0.39337298"
                           z3="8.08391"
                           zFract="0.35011915"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99341"
                           xFract="0.89539772"
                           y3="1.27155"
                           yFract="0.14175206"
                           z3="8.01909"
                           zFract="0.34713708"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2874"
                           xFract="0.89511139"
                           y3="3.52919"
                           yFract="0.39343317"
                           z3="8.12272"
                           zFract="0.34451886"/>
                     <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="8.81067"
                           xFract="0.56849227"
                           y3="5.09961"
                           yFract="0.56850318"
                           z3="6.03947"
                           zFract="0.25081833"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10394"
                           xFract="0.56919811"
                           y3="7.33813"
                           yFract="0.81805281"
                           z3="6.15794"
                           zFract="0.24893382"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39619"
                           xFract="0.81803053"
                           y3="5.10663"
                           yFract="0.56928577"
                           z3="6.15785"
                           zFract="0.24892763"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67435"
                           xFract="0.81776721"
                           y3="7.3363"
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                           z3="6.31667"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06452"
                           xFract="0.06846149"
                           y3="0.62019"
                           yFract="0.06913862"
                           z3="5.38716"
                           zFract="0.24989492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36295"
                           xFract="0.07000985"
                           y3="2.85252"
                           yFract="0.31799818"
                           z3="5.50985"
                           zFract="0.24820483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64852"
                           xFract="0.31779617"
                           y3="0.62823"
                           yFract="0.07003492"
                           z3="5.51005"
                           zFract="0.24821954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9406"
                           xFract="0.31878013"
                           y3="2.85967"
                           yFract="0.31879526"
                           z3="5.70462"
                           zFract="0.24993837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19865"
                           xFract="0.14164434"
                           y3="1.27653"
                           yFract="0.14230723"
                           z3="7.56821"
                           zFract="0.34836182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51705"
                           xFract="0.14234709"
                           y3="3.55885"
                           yFract="0.39673966"
                           z3="7.73408"
                           zFract="0.34856654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83353"
                           xFract="0.39629492"
                           y3="1.27741"
                           yFract="0.14240533"
                           z3="7.73354"
                           zFract="0.34855262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09715"
                           xFract="0.39330279"
                           y3="3.53091"
                           yFract="0.39362492"
                           z3="7.88756"
                           zFract="0.34840481"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63206"
                           xFract="0.06815092"
                           y3="5.09517"
                           yFract="0.56800821"
                           z3="5.73386"
                           zFract="0.2513593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91863"
                           xFract="0.06766989"
                           y3="7.3434"
                           yFract="0.8186403"
                           z3="5.79518"
                           zFract="0.24678331"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22632"
                           xFract="0.3192326"
                           y3="5.08961"
                           yFract="0.56738839"
                           z3="5.82596"
                           zFract="0.2482253"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52238"
                           xFract="0.32040026"
                           y3="7.32467"
                           yFract="0.81655229"
                           z3="5.9785"
                           zFract="0.2479449"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81058"
                           xFract="0.14228563"
                           y3="5.81164"
                           yFract="0.6478801"
                           z3="7.87067"
                           zFract="0.3475118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08651"
                           xFract="0.14126532"
                           y3="8.05106"
                           yFract="0.89753005"
                           z3="8.00729"
                           zFract="0.34653159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39253"
                           xFract="0.39221124"
                           y3="5.80547"
                           yFract="0.64719227"
                           z3="8.10273"
                           zFract="0.35101339"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68428"
                           xFract="0.39354036"
                           y3="8.03012"
                           yFract="0.89519567"
                           z3="8.11773"
                           zFract="0.34427786"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22518"
                           xFract="0.56785292"
                           y3="0.61049"
                           yFract="0.06805726"
                           z3="5.73038"
                           zFract="0.25120265"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51465"
                           xFract="0.56732903"
                           y3="2.86454"
                           yFract="0.31933817"
                           z3="5.82534"
                           zFract="0.24819468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81796"
                           xFract="0.81866826"
                           y3="0.60715"
                           yFract="0.06768492"
                           z3="5.79544"
                           zFract="0.24679429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09767"
                           xFract="0.81643238"
                           y3="2.87504"
                           yFract="0.3205087"
                           z3="5.97952"
                           zFract="0.24799334"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42343"
                           xFract="0.64686463"
                           y3="1.27348"
                           yFract="0.14196722"
                           z3="7.86327"
                           zFract="0.34720271"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71147"
                           xFract="0.64666452"
                           y3="3.51921"
                           yFract="0.39232061"
                           z3="8.10313"
                           zFract="0.35104474"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00915"
                           xFract="0.8970275"
                           y3="1.2696"
                           yFract="0.14153467"
                           z3="8.00912"
                           zFract="0.34662483"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2880"
                           xFract="0.89503389"
                           y3="3.53163"
                           yFract="0.39370519"
                           z3="8.1179"
                           zFract="0.34428579"/>
                     <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="8.80705"
                           xFract="0.56825563"
                           y3="5.09757"
                           yFract="0.56827577"
                           z3="6.04505"
                           zFract="0.25109528"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10705"
                           xFract="0.56947263"
                           y3="7.3386"
                           yFract="0.8181052"
                           z3="6.15396"
                           zFract="0.24873641"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39852"
                           xFract="0.8181247"
                           y3="5.10899"
                           yFract="0.56954886"
                           z3="6.1539"
                           zFract="0.24873072"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67035"
                           xFract="0.81751105"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.31228"
                           zFract="0.24881246"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98327"
                           xFract="0.64419045"
                           y3="5.77762"
                           yFract="0.64408756"
                           z3="8.20771"
                           zFract="0.34853406"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26877"
                           xFract="0.6427436"
                           y3="8.04138"
                           yFract="0.89645093"
                           z3="8.37291"
                           zFract="0.34883312"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58975"
                           xFract="0.89676324"
                           y3="5.76648"
                           yFract="0.64284568"
                           z3="8.37342"
                           zFract="0.34884479"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89399704"
                           y3="8.02089"
                           yFract="0.89416671"
                           z3="8.4425"
                           zFract="0.34468233"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.34353"
                           xFract="0.21572918"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06344"
                           xFract="0.06837764"
                           y3="0.61982"
                           yFract="0.06909737"
                           z3="5.38846"
                           zFract="0.24995995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36342"
                           xFract="0.07003751"
                           y3="2.85284"
                           yFract="0.31803385"
                           z3="5.50851"
                           zFract="0.24813976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64864"
                           xFract="0.31779111"
                           y3="0.62853"
                           yFract="0.07006836"
                           z3="5.50872"
                           zFract="0.24815598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93985"
                           xFract="0.31873151"
                           y3="2.85924"
                           yFract="0.31874732"
                           z3="5.70424"
                           zFract="0.24992334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20007"
                           xFract="0.14172774"
                           y3="1.2775"
                           yFract="0.14241536"
                           z3="7.56633"
                           zFract="0.34826747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51879"
                           xFract="0.14241144"
                           y3="3.56072"
                           yFract="0.39694813"
                           z3="7.7345"
                           zFract="0.3485782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83514"
                           xFract="0.39641834"
                           y3="1.27799"
                           yFract="0.14246999"
                           z3="7.73382"
                           zFract="0.34856021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09962"
                           xFract="0.39345381"
                           y3="3.53249"
                           yFract="0.39380106"
                           z3="7.88913"
                           zFract="0.34846907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63384"
                           xFract="0.0682569"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73697"
                           zFract="0.25149881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91998"
                           xFract="0.06785037"
                           y3="7.3425"
                           yFract="0.81853997"
                           z3="5.7969"
                           zFract="0.24686201"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22588"
                           xFract="0.3191251"
                           y3="5.09078"
                           yFract="0.56751882"
                           z3="5.8289"
                           zFract="0.24836323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52202"
                           xFract="0.32038546"
                           y3="7.32431"
                           yFract="0.81651216"
                           z3="5.98109"
                           zFract="0.24806866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80961"
                           xFract="0.14218242"
                           y3="5.81181"
                           yFract="0.64789905"
                           z3="7.87201"
                           zFract="0.3475775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0892"
                           xFract="0.14134709"
                           y3="8.05427"
                           yFract="0.8978879"
                           z3="8.00536"
                           zFract="0.34642747"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39013"
                           xFract="0.39187263"
                           y3="5.80739"
                           yFract="0.64740631"
                           z3="8.10957"
                           zFract="0.35133961"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68494"
                           xFract="0.39359916"
                           y3="8.03021"
                           yFract="0.8952057"
                           z3="8.11596"
                           zFract="0.34419236"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22664"
                           xFract="0.56795796"
                           y3="0.61114"
                           yFract="0.06812973"
                           z3="5.73268"
                           zFract="0.2513058"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51548"
                           xFract="0.56746091"
                           y3="2.86361"
                           yFract="0.31923449"
                           z3="5.82834"
                           zFract="0.24833529"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81767"
                           xFract="0.81854916"
                           y3="0.60879"
                           yFract="0.06786775"
                           z3="5.79731"
                           zFract="0.24688055"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09691"
                           xFract="0.81634392"
                           y3="2.87531"
                           yFract="0.3205388"
                           z3="5.98215"
                           zFract="0.24811908"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42328"
                           xFract="0.64687789"
                           y3="1.27298"
                           yFract="0.14191148"
                           z3="7.8643"
                           zFract="0.34725254"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71101"
                           xFract="0.64681053"
                           y3="3.51578"
                           yFract="0.39193823"
                           z3="8.11011"
                           zFract="0.3513809"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01486"
                           xFract="0.89761888"
                           y3="1.26889"
                           yFract="0.14145552"
                           z3="8.0055"
                           zFract="0.34643886"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28822"
                           xFract="0.89500574"
                           y3="3.53252"
                           yFract="0.3938044"
                           z3="8.11615"
                           zFract="0.34420116"/>
                     <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="8.80574"
                           xFract="0.56817009"
                           y3="5.09683"
                           yFract="0.56819327"
                           z3="6.04708"
                           zFract="0.25119601"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10818"
                           xFract="0.56957242"
                           y3="7.33877"
                           yFract="0.81812415"
                           z3="6.15252"
                           zFract="0.24866497"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39936"
                           xFract="0.8181587"
                           y3="5.10984"
                           yFract="0.56964362"
                           z3="6.15246"
                           zFract="0.24865898"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6689"
                           xFract="0.81741864"
                           y3="7.33309"
                           yFract="0.81749095"
                           z3="6.31068"
                           zFract="0.24874265"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98406"
                           xFract="0.64424239"
                           y3="5.77806"
                           yFract="0.64413661"
                           z3="8.20711"
                           zFract="0.34850275"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26849"
                           xFract="0.6426871"
                           y3="8.04191"
                           yFract="0.89651002"
                           z3="8.37322"
                           zFract="0.34884765"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59094"
                           xFract="0.89690215"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37384"
                           zFract="0.34886188"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85655"
                           xFract="0.89400021"
                           y3="8.02139"
                           yFract="0.89422245"
                           z3="8.43884"
                           zFract="0.344508"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3424"
                           xFract="0.21565604"
                           y3="1.93469"
                           yFract="0.21567873"
                           z3="9.92137"
                           zFract="0.45491285"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19387"
                           xFract="0.72227301"
                           y3="6.47884"
                           yFract="0.72225938"
                           z3="10.57959"
                           zFract="0.45570291"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.23838"
                           xFract="0.46690819"
                           y3="4.1920"
                           yFract="0.46732306"
                           z3="10.3478"
                           zFract="0.460007"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98499"
                           xFract="0.21118906"
                           y3="6.61516"
                           yFract="0.7374563"
                           z3="8.83751"
                           zFract="0.38836717"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.70479"
                           xFract="0.73654674"
                           y3="1.88899"
                           yFract="0.21058411"
                           z3="8.83533"
                           zFract="0.38830959"/>
                  </atomArray>
                  <bondArray>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
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                           y3="2.85462"
                           yFract="0.31823229"
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                           y3="0.62817"
                           yFract="0.07002823"
                           z3="5.50787"
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                           yFract="0.31891008"
                           z3="5.70497"
                           zFract="0.2499477"/>
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                           z3="7.56439"
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                           yFract="0.14270633"
                           z3="7.73479"
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                           yFract="0.39405635"
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                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.81628808"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06991"
                           xFract="0.06896085"
                           y3="0.62058"
                           yFract="0.0691821"
                           z3="5.37593"
                           zFract="0.24934922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36406"
                           xFract="0.06988724"
                           y3="2.85666"
                           yFract="0.31845971"
                           z3="5.5071"
                           zFract="0.24806505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65125"
                           xFract="0.31808561"
                           y3="0.62777"
                           yFract="0.06998363"
                           z3="5.5069"
                           zFract="0.24806391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94551"
                           xFract="0.31910482"
                           y3="2.86237"
                           yFract="0.31909626"
                           z3="5.7058"
                           zFract="0.24997533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20993"
                           xFract="0.14243763"
                           y3="1.28188"
                           yFract="0.14290365"
                           z3="7.56218"
                           zFract="0.34803603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52466"
                           xFract="0.14294221"
                           y3="3.56138"
                           yFract="0.39702171"
                           z3="7.7376"
                           zFract="0.34870632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83846"
                           xFract="0.3964866"
                           y3="1.28254"
                           yFract="0.14297722"
                           z3="7.7359"
                           zFract="0.3486411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10734"
                           xFract="0.3939274"
                           y3="3.5374"
                           yFract="0.39434842"
                           z3="7.89654"
                           zFract="0.34878798"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63452"
                           xFract="0.06829709"
                           y3="5.09682"
                           yFract="0.56819216"
                           z3="5.73536"
                           zFract="0.25142017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92092"
                           xFract="0.0678235"
                           y3="7.34462"
                           yFract="0.81877631"
                           z3="5.79871"
                           zFract="0.2469411"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22996"
                           xFract="0.31971773"
                           y3="5.08721"
                           yFract="0.56712084"
                           z3="5.83767"
                           zFract="0.24877092"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52249"
                           xFract="0.32067023"
                           y3="7.3200"
                           yFract="0.81603168"
                           z3="5.98843"
                           zFract="0.24842058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79735"
                           xFract="0.14122832"
                           y3="5.80765"
                           yFract="0.6474353"
                           z3="7.86933"
                           zFract="0.34749346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09322"
                           xFract="0.14195503"
                           y3="8.05032"
                           yFract="0.89744756"
                           z3="8.00692"
                           zFract="0.34649602"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3861"
                           xFract="0.39140199"
                           y3="5.80885"
                           yFract="0.64756907"
                           z3="8.13459"
                           zFract="0.35252849"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68712"
                           xFract="0.39382377"
                           y3="8.02996"
                           yFract="0.89517783"
                           z3="8.11317"
                           zFract="0.34405494"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22564"
                           xFract="0.56787629"
                           y3="0.61087"
                           yFract="0.06809963"
                           z3="5.73149"
                           zFract="0.25125303"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51378"
                           xFract="0.56701615"
                           y3="2.86866"
                           yFract="0.31979746"
                           z3="5.83697"
                           zFract="0.24873866"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8181"
                           xFract="0.81857185"
                           y3="0.60913"
                           yFract="0.06790565"
                           z3="5.79804"
                           zFract="0.24691316"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0927"
                           xFract="0.81571039"
                           y3="2.87939"
                           yFract="0.32099364"
                           z3="5.98926"
                           zFract="0.24845965"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42255"
                           xFract="0.64707832"
                           y3="1.2681"
                           yFract="0.14136746"
                           z3="7.86539"
                           zFract="0.34731419"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71001"
                           xFract="0.64716978"
                           y3="3.50757"
                           yFract="0.39102298"
                           z3="8.13605"
                           zFract="0.35262056"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01026"
                           xFract="0.89689324"
                           y3="1.27395"
                           yFract="0.14201961"
                           z3="8.00657"
                           zFract="0.34649413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28819"
                           xFract="0.89484846"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="8.11345"
                           zFract="0.3440693"/>
                     <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="8.80078"
                           xFract="0.56782558"
                           y3="5.0944"
                           yFract="0.56792237"
                           z3="6.06328"
                           zFract="0.2519782"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10792"
                           xFract="0.56949509"
                           y3="7.33971"
                           yFract="0.81822894"
                           z3="6.14912"
                           zFract="0.24850384"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40058"
                           xFract="0.81829273"
                           y3="5.10955"
                           yFract="0.56961129"
                           z3="6.1494"
                           zFract="0.24851167"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6715"
                           xFract="0.81758445"
                           y3="7.33463"
                           yFract="0.81766263"
                           z3="6.3071"
                           zFract="0.24856378"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97822"
                           xFract="0.64387389"
                           y3="5.77453"
                           yFract="0.64374309"
                           z3="8.20399"
                           zFract="0.34837839"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26992"
                           xFract="0.64284366"
                           y3="8.04158"
                           yFract="0.89647323"
                           z3="8.37477"
                           zFract="0.34891716"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59141"
                           xFract="0.89681098"
                           y3="5.76851"
                           yFract="0.64307198"
                           z3="8.37658"
                           zFract="0.3489856"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86225"
                           xFract="0.8943213"
                           y3="8.02553"
                           yFract="0.89468398"
                           z3="8.43432"
                           zFract="0.34427153"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3391"
                           xFract="0.21542368"
                           y3="1.93313"
                           yFract="0.21550482"
                           z3="9.91893"
                           zFract="0.45480993"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19712"
                           xFract="0.72250221"
                           y3="6.48037"
                           yFract="0.72242995"
                           z3="10.5792"
                           zFract="0.45567259"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.22943"
                           xFract="0.4663679"
                           y3="4.18615"
                           yFract="0.4666709"
                           z3="10.35406"
                           zFract="0.46033775"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.96103"
                           xFract="0.20850481"
                           y3="6.62179"
                           yFract="0.73819541"
                           z3="8.85088"
                           zFract="0.38905562"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.70723"
                           xFract="0.73796097"
                           y3="1.86777"
                           yFract="0.20821851"
                           z3="8.84724"
                           zFract="0.38889954"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           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"
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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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                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.37409"
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                           xFract="0.0698654"
                           y3="2.85721"
                           yFract="0.31852102"
                           z3="5.5069"
                           zFract="0.24805444"/>
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                           x3="3.65163"
                           xFract="0.31812845"
                           y3="0.62766"
                           yFract="0.06997137"
                           z3="5.50663"
                           zFract="0.24805027"/>
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                           x3="4.94633"
                           xFract="0.31915909"
                           y3="2.86282"
                           yFract="0.31914642"
                           z3="5.70602"
                           zFract="0.24998259"/>
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                           y3="1.28252"
                           yFract="0.14297499"
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                           y3="3.56148"
                           yFract="0.39703286"
                           z3="7.73805"
                           zFract="0.34872489"/>
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                           xFract="0.39649579"
                           y3="1.28321"
                           yFract="0.14305191"
                           z3="7.7362"
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                           y3="3.53812"
                           yFract="0.39442869"
                           z3="7.89762"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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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"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56819996"
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                           yFract="0.56706287"
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                           yFract="0.81596145"
                           z3="5.9895"
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                           yFract="0.64736729"
                           z3="7.86894"
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                           y3="8.04974"
                           yFract="0.8973829"
                           z3="8.00715"
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                           yFract="0.6475936"
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                           y3="8.02992"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07218"
                           xFract="0.06911531"
                           y3="0.62175"
                           yFract="0.06931253"
                           z3="5.37571"
                           zFract="0.24933035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3653"
                           xFract="0.06993714"
                           y3="2.85792"
                           yFract="0.31860017"
                           z3="5.5080"
                           zFract="0.2481018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65331"
                           xFract="0.31823976"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.50731"
                           zFract="0.24807594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94825"
                           xFract="0.31927361"
                           y3="2.8641"
                           yFract="0.31928912"
                           z3="5.70824"
                           zFract="0.25007958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20943"
                           xFract="0.14240484"
                           y3="1.2816"
                           yFract="0.14287243"
                           z3="7.55766"
                           zFract="0.34782482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52573"
                           xFract="0.14308785"
                           y3="3.56062"
                           yFract="0.39693698"
                           z3="7.73813"
                           zFract="0.3487295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84062"
                           xFract="0.39659988"
                           y3="1.28426"
                           yFract="0.14316897"
                           z3="7.73604"
                           zFract="0.34863859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1080"
                           xFract="0.39398676"
                           y3="3.53748"
                           yFract="0.39435734"
                           z3="7.90084"
                           zFract="0.34898868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06817959"
                           y3="5.09582"
                           yFract="0.56808068"
                           z3="5.73055"
                           zFract="0.25120022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92208"
                           xFract="0.06786344"
                           y3="7.34592"
                           yFract="0.81892123"
                           z3="5.79634"
                           zFract="0.24682384"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23179"
                           xFract="0.31988686"
                           y3="5.08735"
                           yFract="0.56713644"
                           z3="5.83981"
                           zFract="0.24886631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52288"
                           xFract="0.32091339"
                           y3="7.3163"
                           yFract="0.8156192"
                           z3="5.98929"
                           zFract="0.24846618"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7968"
                           xFract="0.14114906"
                           y3="5.80812"
                           yFract="0.64748769"
                           z3="7.86902"
                           zFract="0.34747965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0921"
                           xFract="0.14192062"
                           y3="8.04899"
                           yFract="0.89729929"
                           z3="8.00868"
                           zFract="0.34658445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38207"
                           xFract="0.39093525"
                           y3="5.81024"
                           yFract="0.64772403"
                           z3="8.14673"
                           zFract="0.35311019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6889"
                           xFract="0.39398029"
                           y3="8.03024"
                           yFract="0.89520905"
                           z3="8.11455"
                           zFract="0.3441144"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22449"
                           xFract="0.56779289"
                           y3="0.61037"
                           yFract="0.06804389"
                           z3="5.72915"
                           zFract="0.25114685"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51411"
                           xFract="0.56698252"
                           y3="2.86984"
                           yFract="0.31992901"
                           z3="5.83904"
                           zFract="0.24883334"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81943"
                           xFract="0.81865432"
                           y3="0.60996"
                           yFract="0.06799818"
                           z3="5.79499"
                           zFract="0.24676413"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09024"
                           xFract="0.81538541"
                           y3="2.88096"
                           yFract="0.32116866"
                           z3="5.9900"
                           zFract="0.24849902"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42194"
                           xFract="0.64710654"
                           y3="1.26653"
                           yFract="0.14119243"
                           z3="7.86563"
                           zFract="0.34732989"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7110"
                           xFract="0.64738764"
                           y3="3.50537"
                           yFract="0.39077773"
                           z3="8.14755"
                           zFract="0.3531636"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0123"
                           xFract="0.89714097"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="8.00628"
                           zFract="0.34647609"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28945"
                           xFract="0.8949225"
                           y3="3.53616"
                           yFract="0.39421019"
                           z3="8.11481"
                           zFract="0.34412835"/>
                     <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="8.79906"
                           xFract="0.56770707"
                           y3="5.09354"
                           yFract="0.5678265"
                           z3="6.07128"
                           zFract="0.2523618"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.5695775"
                           y3="7.3384"
                           yFract="0.81808291"
                           z3="6.14934"
                           zFract="0.24851611"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39977"
                           xFract="0.81815446"
                           y3="5.11063"
                           yFract="0.56973169"
                           z3="6.14976"
                           zFract="0.24852918"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67394"
                           xFract="0.81774257"
                           y3="7.33603"
                           yFract="0.8178187"
                           z3="6.30832"
                           zFract="0.24861192"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97539"
                           xFract="0.64369473"
                           y3="5.77283"
                           yFract="0.64355357"
                           z3="8.20447"
                           zFract="0.34841203"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2708"
                           xFract="0.64302312"
                           y3="8.03988"
                           yFract="0.89628371"
                           z3="8.37388"
                           zFract="0.3488755"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58793"
                           xFract="0.89637629"
                           y3="5.77028"
                           yFract="0.6432693"
                           z3="8.37576"
                           zFract="0.34895403"/>
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                           id="a64"
                           x3="13.86539"
                           xFract="0.89454486"
                           y3="8.02697"
                           yFract="0.89484451"
                           z3="8.43687"
                           zFract="0.34438029"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.33794"
                           xFract="0.21533931"
                           y3="1.93263"
                           yFract="0.21544908"
                           z3="9.91945"
                           zFract="0.45483863"/>
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                           id="a66"
                           x3="11.19788"
                           xFract="0.72254457"
                           y3="6.48093"
                           yFract="0.72249237"
                           z3="10.57876"
                           zFract="0.45564872"/>
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                           id="a67"
                           x3="7.2260"
                           xFract="0.46616684"
                           y3="4.1838"
                           yFract="0.46640893"
                           z3="10.35545"
                           zFract="0.46041711"/>
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                           id="a68"
                           x3="5.95213"
                           xFract="0.20742959"
                           y3="6.62566"
                           yFract="0.73862684"
                           z3="8.85821"
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                           xFract="0.73844401"
                           y3="1.85982"
                           yFract="0.20733225"
                           z3="8.85708"
                           zFract="0.38937553"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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"/>
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                           x3="1.07276"
                           xFract="0.06914583"
                           y3="0.62221"
                           yFract="0.06936381"
                           z3="5.37642"
                           zFract="0.24936138"/>
                     <atom elementType="Cu"
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                           x3="2.36581"
                           xFract="0.06996922"
                           y3="2.85823"
                           yFract="0.31863473"
                           z3="5.50848"
                           zFract="0.24812244"/>
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                           id="a11"
                           x3="3.65405"
                           xFract="0.31828852"
                           y3="0.62899"
                           yFract="0.07011964"
                           z3="5.50761"
                           zFract="0.24808727"/>
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                           id="a12"
                           x3="4.94908"
                           xFract="0.31932274"
                           y3="2.86466"
                           yFract="0.31935154"
                           z3="5.70921"
                           zFract="0.25012199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20858"
                           xFract="0.14234489"
                           y3="1.2812"
                           yFract="0.14282784"
                           z3="7.55595"
                           zFract="0.34774732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52582"
                           xFract="0.14311709"
                           y3="3.56025"
                           yFract="0.39689574"
                           z3="7.73817"
                           zFract="0.34873174"/>
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                           id="a15"
                           x3="4.84136"
                           xFract="0.39664642"
                           y3="1.28471"
                           yFract="0.14321913"
                           z3="7.73597"
                           zFract="0.34863241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10779"
                           xFract="0.39398256"
                           y3="3.53719"
                           yFract="0.39432501"
                           z3="7.90224"
                           zFract="0.34905578"/>
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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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63191"
                           xFract="0.06812642"
                           y3="5.09535"
                           yFract="0.56802828"
                           z3="5.72854"
                           zFract="0.2511086"/>
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                           id="a26"
                           x3="4.92253"
                           xFract="0.06788307"
                           y3="7.34635"
                           yFract="0.81896917"
                           z3="5.79519"
                           zFract="0.2467676"/>
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                           x3="6.23233"
                           xFract="0.31992295"
                           y3="5.08764"
                           yFract="0.56716877"
                           z3="5.84019"
                           zFract="0.24888218"/>
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                           x3="7.52302"
                           xFract="0.32100134"
                           y3="7.31496"
                           yFract="0.81546982"
                           z3="5.9892"
                           zFract="0.24846377"/>
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                           x3="4.79734"
                           xFract="0.1411746"
                           y3="5.8086"
                           yFract="0.6475412"
                           z3="7.86905"
                           zFract="0.3474787"/>
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                           x3="6.09135"
                           xFract="0.14186645"
                           y3="8.04866"
                           yFract="0.8972625"
                           z3="8.00936"
                           zFract="0.34661923"/>
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                           x3="7.38057"
                           xFract="0.39076193"
                           y3="5.81075"
                           yFract="0.64778088"
                           z3="8.15045"
                           zFract="0.35328906"/>
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                           id="a32"
                           x3="8.68954"
                           xFract="0.39403493"
                           y3="8.03037"
                           yFract="0.89522354"
                           z3="8.11533"
                           zFract="0.34414911"/>
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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="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                           z3="1.43209"
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                           zFract="0.05000399"/>
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                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           y3="2.18366"
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06915807"
                           y3="0.62239"
                           yFract="0.06938387"
                           z3="5.37669"
                           zFract="0.24937315"/>
                     <atom elementType="Cu"
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                           xFract="0.06998093"
                           y3="2.85835"
                           yFract="0.31864811"
                           z3="5.50867"
                           zFract="0.24813065"/>
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                           xFract="0.31830767"
                           y3="0.62915"
                           yFract="0.07013748"
                           z3="5.50772"
                           zFract="0.24809135"/>
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                           y3="2.86487"
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                           z3="5.70958"
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                           y3="1.28105"
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                           xFract="0.14312832"
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                           z3="7.73818"
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                           xFract="0.39666349"
                           y3="1.28489"
                           yFract="0.1432392"
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                           zFract="0.34862988"/>
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                           yFract="0.39431386"
                           z3="7.90279"
                           zFract="0.34908211"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63159"
                           xFract="0.06810604"
                           y3="5.09516"
                           yFract="0.5680071"
                           z3="5.72777"
                           zFract="0.25107353"/>
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                           xFract="0.06789006"
                           y3="7.34652"
                           yFract="0.81898812"
                           z3="5.79475"
                           zFract="0.24674608"/>
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                           xFract="0.31993714"
                           y3="5.08775"
                           yFract="0.56718103"
                           z3="5.84034"
                           zFract="0.24888847"/>
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                           xFract="0.32103505"
                           y3="7.31444"
                           yFract="0.81541185"
                           z3="5.98917"
                           zFract="0.24846308"/>
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                           xFract="0.14118491"
                           y3="5.80878"
                           yFract="0.64756127"
                           z3="7.86907"
                           zFract="0.34747874"/>
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                           xFract="0.14184605"
                           y3="8.04854"
                           yFract="0.89724913"
                           z3="8.00961"
                           zFract="0.34663203"/>
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                           xFract="0.39069476"
                           y3="5.81095"
                           yFract="0.64780318"
                           z3="8.15188"
                           zFract="0.35335783"/>
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                           xFract="0.39405577"
                           y3="8.03043"
                           yFract="0.89523023"
                           z3="8.11563"
                           zFract="0.34416243"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
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                           yFract="0.16843362"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56774947"
                           y3="0.61009"
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                           z3="5.72783"
                           zFract="0.25108684"/>
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                           xFract="0.56700136"
                           y3="2.87011"
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                           z3="5.83952"
                           zFract="0.24885451"/>
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                           xFract="0.81870265"
                           y3="0.61043"
                           yFract="0.06805058"
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                           zFract="0.24667013"/>
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                           z3="7.86568"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07312"
                           xFract="0.06919007"
                           y3="0.62204"
                           yFract="0.06934486"
                           z3="5.37866"
                           zFract="0.24946624"/>
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                           id="a10"
                           x3="2.36615"
                           xFract="0.06999987"
                           y3="2.85827"
                           yFract="0.31863919"
                           z3="5.50916"
                           zFract="0.24815346"/>
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                           id="a11"
                           x3="3.65513"
                           xFract="0.31838348"
                           y3="0.62916"
                           yFract="0.07013859"
                           z3="5.50845"
                           zFract="0.24812347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95029"
                           xFract="0.31937085"
                           y3="2.8659"
                           yFract="0.31948978"
                           z3="5.71073"
                           zFract="0.25018809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20755"
                           xFract="0.14234695"
                           y3="1.27937"
                           yFract="0.14262383"
                           z3="7.55521"
                           zFract="0.34771846"/>
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                           x3="3.52436"
                           xFract="0.14293765"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.73732"
                           zFract="0.34869472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84167"
                           xFract="0.39672304"
                           y3="1.28387"
                           yFract="0.14312549"
                           z3="7.73596"
                           zFract="0.34863244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10616"
                           xFract="0.39390608"
                           y3="3.53573"
                           yFract="0.39416225"
                           z3="7.90397"
                           zFract="0.34914449"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63083"
                           xFract="0.06801592"
                           y3="5.09546"
                           yFract="0.56804054"
                           z3="5.72778"
                           zFract="0.2510757"/>
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                           x3="4.92325"
                           xFract="0.06794322"
                           y3="7.34652"
                           yFract="0.81898812"
                           z3="5.79422"
                           zFract="0.2467195"/>
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                           id="a27"
                           x3="6.2316"
                           xFract="0.31978908"
                           y3="5.08878"
                           yFract="0.56729586"
                           z3="5.84034"
                           zFract="0.24888946"/>
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                           id="a28"
                           x3="7.52362"
                           xFract="0.32108432"
                           y3="7.31451"
                           yFract="0.81541965"
                           z3="5.99014"
                           zFract="0.24850711"/>
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                           x3="4.79778"
                           xFract="0.14117049"
                           y3="5.80944"
                           yFract="0.64763485"
                           z3="7.86711"
                           zFract="0.34738456"/>
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                           id="a30"
                           x3="6.09054"
                           xFract="0.14179148"
                           y3="8.0486"
                           yFract="0.89725581"
                           z3="8.00961"
                           zFract="0.34663346"/>
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                           x3="7.37828"
                           xFract="0.39043839"
                           y3="5.81259"
                           yFract="0.64798601"
                           z3="8.15481"
                           zFract="0.35349817"/>
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                           x3="8.68946"
                           xFract="0.39400943"
                           y3="8.03069"
                           yFract="0.89525921"
                           z3="8.11727"
                           zFract="0.34424028"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.22471"
                           xFract="0.56784414"
                           y3="0.60983"
                           yFract="0.06798369"
                           z3="5.72716"
                           zFract="0.25105329"/>
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                           id="a42"
                           x3="7.51539"
                           xFract="0.56715012"
                           y3="2.86905"
                           yFract="0.31984094"
                           z3="5.83987"
                           zFract="0.2488701"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82086"
                           xFract="0.81875146"
                           y3="0.6107"
                           yFract="0.06808068"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           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="1.07317"
                           xFract="0.06920212"
                           y3="0.62191"
                           yFract="0.06933036"
                           z3="5.37943"
                           zFract="0.24950262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36622"
                           xFract="0.0700083"
                           y3="2.85824"
                           yFract="0.31863584"
                           z3="5.50935"
                           zFract="0.24816226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65544"
                           xFract="0.31841289"
                           y3="0.62917"
                           yFract="0.07013971"
                           z3="5.50874"
                           zFract="0.24813624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95064"
                           xFract="0.31938247"
                           y3="2.8663"
                           yFract="0.31953437"
                           z3="5.71117"
                           zFract="0.25020716"/>
                     <atom elementType="Cu"
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                           x3="2.20728"
                           xFract="0.1423575"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.55519"
                           zFract="0.34771939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52377"
                           xFract="0.14286229"
                           y3="3.56127"
                           yFract="0.39700944"
                           z3="7.73698"
                           zFract="0.34867984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84168"
                           xFract="0.39674621"
                           y3="1.28347"
                           yFract="0.1430809"
                           z3="7.73596"
                           zFract="0.34863308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10556"
                           xFract="0.39387695"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.90443"
                           zFract="0.34916878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63054"
                           xFract="0.06798178"
                           y3="5.09557"
                           yFract="0.56805281"
                           z3="5.72778"
                           zFract="0.25107635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92346"
                           xFract="0.06796352"
                           y3="7.34652"
                           yFract="0.81898812"
                           z3="5.79402"
                           zFract="0.24670947"/>
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                           id="a27"
                           x3="6.23123"
                           xFract="0.3197311"
                           y3="5.08918"
                           yFract="0.56734045"
                           z3="5.84034"
                           zFract="0.24888986"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52383"
                           xFract="0.32110296"
                           y3="7.31454"
                           yFract="0.815423"
                           z3="5.99052"
                           zFract="0.24852437"/>
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                           id="a29"
                           x3="4.79788"
                           xFract="0.14116572"
                           y3="5.8097"
                           yFract="0.64766383"
                           z3="7.86634"
                           zFract="0.34734753"/>
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                           id="a30"
                           x3="6.09034"
                           xFract="0.14177048"
                           y3="8.04863"
                           yFract="0.89725916"
                           z3="8.0096"
                           zFract="0.34663351"/>
                     <atom elementType="Cu"
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                           x3="7.37762"
                           xFract="0.39033905"
                           y3="5.81323"
                           yFract="0.64805735"
                           z3="8.15595"
                           zFract="0.35355276"/>
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                           id="a32"
                           x3="8.68933"
                           xFract="0.39399131"
                           y3="8.03079"
                           yFract="0.89527036"
                           z3="8.1179"
                           zFract="0.34427019"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.22503"
                           xFract="0.56788118"
                           y3="0.60972"
                           yFract="0.06797143"
                           z3="5.7269"
                           zFract="0.25104029"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51575"
                           xFract="0.56720769"
                           y3="2.86864"
                           yFract="0.31979523"
                           z3="5.84001"
                           zFract="0.24887635"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82112"
                           xFract="0.81877048"
                           y3="0.61081"
                           yFract="0.06809294"
                           z3="5.79338"
                           zFract="0.24668193"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08972"
                           xFract="0.81528739"
                           y3="2.88182"
                           yFract="0.32126454"
                           z3="5.99043"
                           zFract="0.24851936"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42638"
                           xFract="0.64749019"
                           y3="1.26735"
                           yFract="0.14128385"
                           z3="7.86602"
                           zFract="0.3473341"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71444"
                           xFract="0.64795618"
                           y3="3.50112"
                           yFract="0.39030394"
                           z3="8.15569"
                           zFract="0.35354457"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00952"
                           xFract="0.89684281"
                           y3="1.27357"
                           yFract="0.14197725"
                           z3="8.00905"
                           zFract="0.34661383"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29076"
                           xFract="0.89507301"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07229"
                           xFract="0.06912594"
                           y3="0.62175"
                           yFract="0.06931253"
                           z3="5.38048"
                           zFract="0.24955493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36573"
                           xFract="0.06998648"
                           y3="2.85778"
                           yFract="0.31858456"
                           z3="5.50936"
                           zFract="0.24816492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65578"
                           xFract="0.31846297"
                           y3="0.62886"
                           yFract="0.07010515"
                           z3="5.50914"
                           zFract="0.24815463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95086"
                           xFract="0.31939485"
                           y3="2.86646"
                           yFract="0.31955221"
                           z3="5.71077"
                           zFract="0.2501874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20698"
                           xFract="0.14234794"
                           y3="1.27836"
                           yFract="0.14251124"
                           z3="7.55753"
                           zFract="0.34783117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52224"
                           xFract="0.14269496"
                           y3="3.56162"
                           yFract="0.39704846"
                           z3="7.73657"
                           zFract="0.34866434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84167"
                           xFract="0.39683132"
                           y3="1.28192"
                           yFract="0.14290811"
                           z3="7.73604"
                           zFract="0.34863947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10578"
                           xFract="0.39391988"
                           y3="3.53482"
                           yFract="0.39406081"
                           z3="7.9047"
                           zFract="0.34918153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63087"
                           xFract="0.06798202"
                           y3="5.09614"
                           yFract="0.56811635"
                           z3="5.7282"
                           zFract="0.25109425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92359"
                           xFract="0.0679511"
                           y3="7.34697"
                           yFract="0.81903829"
                           z3="5.79516"
                           zFract="0.24676209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23084"
                           xFract="0.31969396"
                           y3="5.08917"
                           yFract="0.56733934"
                           z3="5.84061"
                           zFract="0.24890373"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52449"
                           xFract="0.32110345"
                           y3="7.31568"
                           yFract="0.81555009"
                           z3="5.99199"
                           zFract="0.24858988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79848"
                           xFract="0.1411643"
                           y3="5.81077"
                           yFract="0.64778311"
                           z3="7.86558"
                           zFract="0.34730818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08964"
                           xFract="0.14173225"
                           y3="8.0481"
                           yFract="0.89720007"
                           z3="8.01038"
                           zFract="0.34667319"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37661"
                           xFract="0.3902131"
                           y3="5.81374"
                           yFract="0.64811421"
                           z3="8.1566"
                           zFract="0.35358547"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68859"
                           xFract="0.39393311"
                           y3="8.03055"
                           yFract="0.89524361"
                           z3="8.11927"
                           zFract="0.34433732"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22652"
                           xFract="0.56800133"
                           y3="0.61015"
                           yFract="0.06801936"
                           z3="5.72778"
                           zFract="0.25107677"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51577"
                           xFract="0.56721406"
                           y3="2.86856"
                           yFract="0.31978632"
                           z3="5.84064"
                           zFract="0.24890613"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82223"
                           xFract="0.81890665"
                           y3="0.61029"
                           yFract="0.06803497"
                           z3="5.79505"
                           zFract="0.24675833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09149"
                           xFract="0.8154807"
                           y3="2.88142"
                           yFract="0.32121995"
                           z3="5.99161"
                           zFract="0.24857055"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4269"
                           xFract="0.64754657"
                           y3="1.26724"
                           yFract="0.14127158"
                           z3="7.86533"
                           zFract="0.34730025"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71489"
                           xFract="0.64798746"
                           y3="3.50134"
                           yFract="0.39032846"
                           z3="8.15618"
                           zFract="0.353566"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01113"
                           xFract="0.89705841"
                           y3="1.27249"
                           yFract="0.14185685"
                           z3="8.00944"
                           zFract="0.34662938"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29035"
                           xFract="0.89509169"
                           y3="3.53468"
                           yFract="0.3940452"
                           z3="8.11963"
                           zFract="0.34435548"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
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                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 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="69">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 69</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="69">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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="69">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="69">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="69">-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 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">-95.87416394</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.86890147</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-95.87240979</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1178</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9496977E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07265"
                        xFract="0.06916852"
                        y3="0.62161"
                        yFract="0.06929692"
                        z3="5.38029"
                        zFract="0.24954517"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36559"
                        xFract="0.06998683"
                        y3="2.85753"
                        yFract="0.31855669"
                        z3="5.50954"
                        zFract="0.24817423"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6556"
                        xFract="0.31844779"
                        y3="0.62882"
                        yFract="0.07010069"
                        z3="5.50941"
                        zFract="0.24816795"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95032"
                        xFract="0.31936875"
                        y3="2.86599"
                        yFract="0.31949981"
                        z3="5.71053"
                        zFract="0.25017842"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20717"
                        xFract="0.14237074"
                        y3="1.27828"
                        yFract="0.14250232"
                        z3="7.55872"
                        zFract="0.34788687"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52261"
                        xFract="0.14274849"
                        y3="3.5613"
                        yFract="0.39701279"
                        z3="7.73624"
                        zFract="0.34864825"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84176"
                        xFract="0.39684835"
                        y3="1.28177"
                        yFract="0.14289138"
                        z3="7.73592"
                        zFract="0.34863381"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10625"
                        xFract="0.39394365"
                        y3="3.53521"
                        yFract="0.39410428"
                        z3="7.9045"
                        zFract="0.34917009"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63104"
                        xFract="0.06799679"
                        y3="5.09617"
                        yFract="0.56811969"
                        z3="5.72798"
                        zFract="0.25108334"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92371"
                        xFract="0.06796214"
                        y3="7.34698"
                        yFract="0.8190394"
                        z3="5.7953"
                        zFract="0.24676833"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23123"
                        xFract="0.31973999"
                        y3="5.08902"
                        yFract="0.56732261"
                        z3="5.84078"
                        zFract="0.24891087"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52457"
                        xFract="0.32109564"
                        y3="7.31596"
                        yFract="0.8155813"
                        z3="5.99226"
                        zFract="0.24860191"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79892"
                        xFract="0.14120239"
                        y3="5.81085"
                        yFract="0.64779203"
                        z3="7.86648"
                        zFract="0.34734921"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08951"
                        xFract="0.14173412"
                        y3="8.04784"
                        yFract="0.89717109"
                        z3="8.01149"
                        zFract="0.34672634"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37608"
                        xFract="0.39018741"
                        y3="5.81328"
                        yFract="0.64806293"
                        z3="8.15655"
                        zFract="0.35358541"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68833"
                        xFract="0.39393574"
                        y3="8.03005"
                        yFract="0.89518787"
                        z3="8.11993"
                        zFract="0.34437002"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986"
                        xFract="0.99343285"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22692"
                        xFract="0.56801612"
                        y3="0.61058"
                        yFract="0.0680673"
                        z3="5.72781"
                        zFract="0.25107631"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51592"
                        xFract="0.56720468"
                        y3="2.86899"
                        yFract="0.31983425"
                        z3="5.8408"
                        zFract="0.24891252"/>
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         </module>
      </module>
   </module>
</module>
