<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:12.000</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="1.04445465"
                        xFract="0.06717709"
                        y3="0.60839101"
                        yFract="0.06782327"
                        z3="5.38260363"
                        zFract="0.24975769"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36419423"
                        xFract="0.07006438"
                        y3="2.8537038"
                        yFract="0.31813015"
                        z3="5.52130567"
                        zFract="0.24873939"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65763484"
                        xFract="0.31992559"
                        y3="0.60574999"
                        yFract="0.06752885"
                        z3="5.53942561"
                        zFract="0.24961583"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.931935"
                        xFract="0.31810656"
                        y3="2.85671618"
                        yFract="0.31846597"
                        z3="5.67275063"
                        zFract="0.24846568"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20511425"
                        xFract="0.14087268"
                        y3="1.30167852"
                        yFract="0.14511078"
                        z3="7.51322901"
                        zFract="0.34570884"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48741408"
                        xFract="0.14114887"
                        y3="3.5288394"
                        yFract="0.39339409"
                        z3="7.73267791"
                        zFract="0.34863607"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81384375"
                        xFract="0.39435635"
                        y3="1.27805118"
                        yFract="0.14247681"
                        z3="7.72408407"
                        zFract="0.34816251"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10594859"
                        xFract="0.39354315"
                        y3="3.54189756"
                        yFract="0.39484981"
                        z3="7.88015196"
                        zFract="0.34801179"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62391332"
                        xFract="0.06752315"
                        y3="5.09229366"
                        yFract="0.56768756"
                        z3="5.69748358"
                        zFract="0.24967248"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.2455017"
                        xFract="0.56923311"
                        y3="0.62101025"
                        yFract="0.06923006"
                        z3="5.72694192"
                        zFract="0.25096434"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.92559311"
                        xFract="0.06806461"
                        y3="7.3484128"
                        yFract="0.81919913"
                        z3="5.85400647"
                        zFract="0.24952849"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.50431815"
                        xFract="0.56661553"
                        y3="2.85940376"
                        yFract="0.31876558"
                        z3="5.83256964"
                        zFract="0.24857395"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.22970883"
                        xFract="0.31925271"
                        y3="5.09514691"
                        yFract="0.56800564"
                        z3="5.8546353"
                        zFract="0.2495583"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.81412855"
                        xFract="0.81886054"
                        y3="0.597018"
                        yFract="0.06655541"
                        z3="5.83257452"
                        zFract="0.24857314"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.5125722"
                        xFract="0.31852689"
                        y3="7.34133286"
                        yFract="0.81840986"
                        z3="5.98408151"
                        zFract="0.24820854"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.11205969"
                        xFract="0.81874799"
                        y3="2.85838913"
                        yFract="0.31865247"
                        z3="5.95877826"
                        zFract="0.24700166"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.8063402"
                        xFract="0.14393032"
                        y3="5.77464214"
                        yFract="0.64375559"
                        z3="7.82179056"
                        zFract="0.34528118"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.42990693"
                        xFract="0.64572674"
                        y3="1.30524554"
                        yFract="0.14550843"
                        z3="7.89492499"
                        zFract="0.34862349"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.07720634"
                        xFract="0.14113208"
                        y3="8.03726418"
                        yFract="0.8959921"
                        z3="8.04484738"
                        zFract="0.34835229"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.70746244"
                        xFract="0.64588554"
                        y3="3.5262618"
                        yFract="0.39310674"
                        z3="8.06035895"
                        zFract="0.34902789"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40138819"
                        xFract="0.39614813"
                        y3="5.74999453"
                        yFract="0.64100788"
                        z3="8.04605206"
                        zFract="0.34840814"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.99251816"
                        xFract="0.89337553"
                        y3="1.30641293"
                        yFract="0.14563857"
                        z3="8.06002812"
                        zFract="0.34901164"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.68776836"
                        xFract="0.39432206"
                        y3="8.0221155"
                        yFract="0.89430333"
                        z3="8.20144149"
                        zFract="0.34822813"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2807453"
                        xFract="0.89415981"
                        y3="3.534742"
                        yFract="0.39405211"
                        z3="8.14251622"
                        zFract="0.34546217"/>
                  <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="8.79698217"
                        xFract="0.5678908"
                        y3="5.08661451"
                        yFract="0.56705445"
                        z3="6.01589498"
                        zFract="0.24976798"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09618565"
                        xFract="0.56757154"
                        y3="7.35392286"
                        yFract="0.81981339"
                        z3="6.17228027"
                        zFract="0.24960596"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40060933"
                        xFract="0.81809997"
                        y3="5.11307232"
                        yFract="0.57000396"
                        z3="6.15490562"
                        zFract="0.24876529"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68221987"
                        xFract="0.81836022"
                        y3="7.33932039"
                        yFract="0.81818551"
                        z3="6.30558036"
                        zFract="0.24845336"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97620069"
                        xFract="0.64517439"
                        y3="5.74759561"
                        yFract="0.64074045"
                        z3="8.14701404"
                        zFract="0.34574281"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25475151"
                        xFract="0.64244111"
                        y3="8.0224248"
                        yFract="0.89433781"
                        z3="8.35660927"
                        zFract="0.34813665"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5458831"
                        xFract="0.89338083"
                        y3="5.75102987"
                        yFract="0.6411233"
                        z3="8.36573863"
                        zFract="0.348635"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.86244447"
                        xFract="0.89502993"
                        y3="8.0131075"
                        yFract="0.89329912"
                        z3="8.51317263"
                        zFract="0.34800958"/>
                  <atom elementType="I"
                        id="a65"
                        x3="4.6644667"
                        xFract="0.30082995"
                        y3="2.70224264"
                        yFract="0.3012453"
                        z3="10.04004454"
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                        y3="7.18489116"
                        yFract="0.80096978"
                        z3="10.67299159"
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                        x3="8.6485488"
                        xFract="0.72446029"
                        y3="2.00874119"
                        yFract="0.22393394"
                        z3="8.92701096"
                        zFract="0.3925946"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a4" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a36" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09619"
                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40061"
                           xFract="0.81810016"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="6.15491"
                           zFract="0.2487655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68222"
                           xFract="0.81836025"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.30558"
                           zFract="0.24845334"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9762"
                           xFract="0.64517408"
                           y3="5.7476"
                           yFract="0.64074094"
                           z3="8.14701"
                           zFract="0.34574261"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25475"
                           xFract="0.64244123"
                           y3="8.02242"
                           yFract="0.89433728"
                           z3="8.35661"
                           zFract="0.3481367"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54588"
                           xFract="0.89338052"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="8.36574"
                           zFract="0.34863507"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09619"
                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40061"
                           xFract="0.81810016"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="6.15491"
                           zFract="0.2487655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68222"
                           xFract="0.81836025"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.30558"
                           zFract="0.24845334"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9762"
                           xFract="0.64517408"
                           y3="5.7476"
                           yFract="0.64074094"
                           z3="8.14701"
                           zFract="0.34574261"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25475"
                           xFract="0.64244123"
                           y3="8.02242"
                           yFract="0.89433728"
                           z3="8.35661"
                           zFract="0.3481367"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54588"
                           xFract="0.89338052"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="8.36574"
                           zFract="0.34863507"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86244"
                           xFract="0.89502936"
                           y3="8.01311"
                           yFract="0.8932994"
                           z3="8.51317"
                           zFract="0.34800946"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66447"
                           xFract="0.30083042"
                           y3="2.70224"
                           yFract="0.30124501"
                           z3="10.06004"
                           zFract="0.45635434"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2391"
                           xFract="0.3008759"
                           y3="7.18315"
                           yFract="0.80077568"
                           z3="10.35422"
                           zFract="0.45531207"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41222"
                           xFract="0.8008365"
                           y3="7.18489"
                           yFract="0.80096965"
                           z3="10.67299"
                           zFract="0.45541194"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.64855"
                           xFract="0.72446047"
                           y3="2.00874"
                           yFract="0.22393381"
                           z3="8.92701"
                           zFract="0.39259455"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.52131"
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                           yFract="0.3184664"
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                           z3="7.51323"
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                           yFract="0.39339416"
                           z3="7.73268"
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                           z3="7.72408"
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                           z3="7.88015"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
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                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
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                           x3="11.40061"
                           xFract="0.81810016"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="6.15491"
                           zFract="0.2487655"/>
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                           x3="12.68222"
                           xFract="0.81836025"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.30558"
                           zFract="0.24845334"/>
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                           x3="9.9762"
                           xFract="0.64517408"
                           y3="5.7476"
                           yFract="0.64074094"
                           z3="8.14701"
                           zFract="0.34574261"/>
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                           xFract="0.64244123"
                           y3="8.02242"
                           yFract="0.89433728"
                           z3="8.35661"
                           zFract="0.3481367"/>
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                           x3="12.54588"
                           xFract="0.89338052"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="8.36574"
                           zFract="0.34863507"/>
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                           x3="13.86244"
                           xFract="0.89502936"
                           y3="8.01311"
                           yFract="0.8932994"
                           z3="8.51317"
                           zFract="0.34800946"/>
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                           xFract="0.30083042"
                           y3="2.70224"
                           yFract="0.30124501"
                           z3="10.04004"
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                           yFract="0.80077568"
                           z3="10.35422"
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                           xFract="0.8008365"
                           y3="7.18489"
                           yFract="0.80096965"
                           z3="10.67299"
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                           xFract="0.72446047"
                           y3="2.00874"
                           yFract="0.22393381"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="HCu64I3">
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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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
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                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
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                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
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                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
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                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
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                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
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                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
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                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
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                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
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                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
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                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
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                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
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                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
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                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
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                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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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                           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"
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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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
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                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
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                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
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                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
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                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
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                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
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                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
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                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
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                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
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                     <atom elementType="Cu"
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                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
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                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
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                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
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                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
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                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
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                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09619"
                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40061"
                           xFract="0.81810016"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="6.15491"
                           zFract="0.2487655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68222"
                           xFract="0.81836025"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.30558"
                           zFract="0.24845334"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9762"
                           xFract="0.64517408"
                           y3="5.7476"
                           yFract="0.64074094"
                           z3="8.14701"
                           zFract="0.34574261"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25475"
                           xFract="0.64244123"
                           y3="8.02242"
                           yFract="0.89433728"
                           z3="8.35661"
                           zFract="0.3481367"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54588"
                           xFract="0.89338052"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="8.36574"
                           zFract="0.34863507"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86244"
                           xFract="0.89502936"
                           y3="8.01311"
                           yFract="0.8932994"
                           z3="8.51317"
                           zFract="0.34800946"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66447"
                           xFract="0.30083042"
                           y3="2.70224"
                           yFract="0.30124501"
                           z3="10.04004"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09619"
                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40061"
                           xFract="0.81810016"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="6.15491"
                           zFract="0.2487655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68222"
                           xFract="0.81836025"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.30558"
                           zFract="0.24845334"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9762"
                           xFract="0.64517408"
                           y3="5.7476"
                           yFract="0.64074094"
                           z3="8.14701"
                           zFract="0.34574261"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25475"
                           xFract="0.64244123"
                           y3="8.02242"
                           yFract="0.89433728"
                           z3="8.35661"
                           zFract="0.3481367"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54588"
                           xFract="0.89338052"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="8.36574"
                           zFract="0.34863507"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86244"
                           xFract="0.89502936"
                           y3="8.01311"
                           yFract="0.8932994"
                           z3="8.51317"
                           zFract="0.34800946"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66447"
                           xFract="0.30083042"
                           y3="2.70224"
                           yFract="0.30124501"
                           z3="10.04004"
                           zFract="0.45541135"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2391"
                           xFract="0.3008759"
                           y3="7.18315"
                           yFract="0.80077568"
                           z3="10.35422"
                           zFract="0.45531207"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41222"
                           xFract="0.80194712"
                           y3="7.16489"
                           yFract="0.79874006"
                           z3="10.67299"
                           zFract="0.45544534"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.64855"
                           xFract="0.72446047"
                           y3="2.00874"
                           yFract="0.22393381"
                           z3="8.92701"
                           zFract="0.39259455"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
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                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
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                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
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                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
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                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
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                           yFract="0.39339416"
                           z3="7.73268"
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                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
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                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
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                           y3="5.99601"
                           yFract="0.66843362"
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                           yFract="0.16843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           z3="3.96452"
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                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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"
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
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                           x3="10.09619"
                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
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                           xFract="0.81810016"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="6.15491"
                           zFract="0.2487655"/>
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                           xFract="0.81836025"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.30558"
                           zFract="0.24845334"/>
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                           xFract="0.64517408"
                           y3="5.7476"
                           yFract="0.64074094"
                           z3="8.14701"
                           zFract="0.34574261"/>
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                           xFract="0.64244123"
                           y3="8.02242"
                           yFract="0.89433728"
                           z3="8.35661"
                           zFract="0.3481367"/>
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                           x3="12.54588"
                           xFract="0.89338052"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="8.36574"
                           zFract="0.34863507"/>
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                           xFract="0.89502936"
                           y3="8.01311"
                           yFract="0.8932994"
                           z3="8.51317"
                           zFract="0.34800946"/>
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                           xFract="0.30083042"
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                           yFract="0.30124501"
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                           xFract="0.8008365"
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                           yFract="0.80096965"
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                           xFract="0.72446047"
                           y3="2.00874"
                           yFract="0.22393381"
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                  <formula concise="HCu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
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                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
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                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
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                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
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                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
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                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
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                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
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                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
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                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
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                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
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                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
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                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
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                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
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                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
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                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
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                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
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                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
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                     <atom elementType="Cu"
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                           x3="6.07721"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.23">
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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"
                           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="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
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                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
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                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
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                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
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                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
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                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
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                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
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                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
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                     <bond atomRefs2="a42 a68" order="S"/>
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                     <bond atomRefs2="a43 a66" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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"/>
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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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04445"
                           xFract="0.0671767"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.3826"
                           zFract="0.24975753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36419"
                           xFract="0.07006418"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.52131"
                           zFract="0.24873961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.31992512"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.53943"
                           zFract="0.24961605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.31810683"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.67275"
                           zFract="0.24846563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20511"
                           xFract="0.14087219"
                           y3="1.30168"
                           yFract="0.14511094"
                           z3="7.51323"
                           zFract="0.3457089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48741"
                           xFract="0.14114844"
                           y3="3.52884"
                           yFract="0.39339416"
                           z3="7.73268"
                           zFract="0.34863618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39435605"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.72408"
                           zFract="0.34816233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39354315"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="7.88015"
                           zFract="0.34801169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62391"
                           xFract="0.06752303"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.69748"
                           zFract="0.24967233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56923296"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.72694"
                           zFract="0.25096425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92559"
                           xFract="0.06806446"
                           y3="7.34841"
                           yFract="0.81919882"
                           z3="5.85401"
                           zFract="0.24952867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50432"
                           xFract="0.56661592"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.83257"
                           zFract="0.24857397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22971"
                           xFract="0.31925265"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.85464"
                           zFract="0.24955851"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81413"
                           xFract="0.81886057"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.83257"
                           zFract="0.24857292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51257"
                           xFract="0.31852684"
                           y3="7.34133"
                           yFract="0.81840954"
                           z3="5.98408"
                           zFract="0.24820848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11206"
                           xFract="0.81874797"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.95878"
                           zFract="0.24700174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14393042"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="7.82179"
                           zFract="0.34528116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42991"
                           xFract="0.64572679"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.89492"
                           zFract="0.34862324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07721"
                           xFract="0.14113267"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.04485"
                           zFract="0.34835241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70746"
                           xFract="0.6458854"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.06036"
                           zFract="0.34902795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40139"
                           xFract="0.39614856"
                           y3="5.74999"
                           yFract="0.64100738"
                           z3="8.04605"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99252"
                           xFract="0.89337587"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.06003"
                           zFract="0.34901173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68777"
                           xFract="0.39432197"
                           y3="8.02212"
                           yFract="0.89430383"
                           z3="8.20144"
                           zFract="0.34822805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28075"
                           xFract="0.89416038"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.14252"
                           zFract="0.34546234"/>
                     <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="8.79698"
                           xFract="0.56789084"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="6.01589"
                           zFract="0.24976776"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09619"
                           xFract="0.56757212"
                           y3="7.35392"
                           yFract="0.81981307"
                           z3="6.17228"
                           zFract="0.24960594"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.81810016"
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                  </bondArray>
                  <formula concise="HCu64I3">
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                  </formula>
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                  </property>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  </module>
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                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.49277701</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.48138108</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-92.48897837</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1243</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7139315E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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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>
               </crystal>
               <atomArray>
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                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
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                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
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                        zFract="0.05000413"/>
                  <atom elementType="Cu"
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                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
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                  <atom elementType="Cu"
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                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
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                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
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                  <bond atomRefs2="a36 a44" order="S"/>
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                  <bond atomRefs2="a42 a68" order="S"/>
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                  <bond atomRefs2="a47 a62" order="S"/>
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                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
               </bondArray>
               <formula concise="HCu64I3">
                  <atomArray count="1 64 3" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4447.657409999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
