<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04294922"
                        xFract="0.06737686"
                        y3="0.60217302"
                        yFract="0.06713009"
                        z3="5.38294067"
                        zFract="0.24978831"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35218556"
                        xFract="0.0693313"
                        y3="2.84600123"
                        yFract="0.31727147"
                        z3="5.5358533"
                        zFract="0.24947282"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.62764624"
                        xFract="0.31722106"
                        y3="0.60225097"
                        yFract="0.06713878"
                        z3="5.52101302"
                        zFract="0.24884006"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91744611"
                        xFract="0.31829088"
                        y3="2.82817575"
                        yFract="0.31528429"
                        z3="5.66020092"
                        zFract="0.24796344"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.16364502"
                        xFract="0.13710104"
                        y3="1.29741129"
                        yFract="0.14463507"
                        z3="7.56442422"
                        zFract="0.34824946"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48859597"
                        xFract="0.14159875"
                        y3="3.52279534"
                        yFract="0.3927203"
                        z3="7.71921217"
                        zFract="0.34800785"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81064073"
                        xFract="0.39437171"
                        y3="1.272199"
                        yFract="0.14182441"
                        z3="7.7170491"
                        zFract="0.34784983"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.04991926"
                        xFract="0.39020881"
                        y3="3.5044103"
                        yFract="0.39067074"
                        z3="7.85629531"
                        zFract="0.34711124"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.62628322"
                        xFract="0.06684501"
                        y3="5.10863089"
                        yFract="0.56950883"
                        z3="5.69156186"
                        zFract="0.24935915"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.89952843"
                        xFract="0.06732196"
                        y3="7.31641488"
                        yFract="0.81563201"
                        z3="5.84051431"
                        zFract="0.24902099"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22341266"
                        xFract="0.31824461"
                        y3="5.10234078"
                        yFract="0.56880761"
                        z3="5.82378937"
                        zFract="0.24811008"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52458842"
                        xFract="0.320313"
                        y3="7.33008571"
                        yFract="0.81715603"
                        z3="5.9998443"
                        zFract="0.24893586"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77876746"
                        xFract="0.14311625"
                        y3="5.74130523"
                        yFract="0.6400392"
                        z3="7.97458558"
                        zFract="0.35262064"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0624612"
                        xFract="0.14119453"
                        y3="8.01047231"
                        yFract="0.89300535"
                        z3="8.00980969"
                        zFract="0.34678757"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.35764071"
                        xFract="0.3912092"
                        y3="5.76278196"
                        yFract="0.64243342"
                        z3="8.11370382"
                        zFract="0.35170277"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66226649"
                        xFract="0.39240168"
                        y3="8.01230574"
                        yFract="0.89320974"
                        z3="8.20278786"
                        zFract="0.34838158"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22387793"
                        xFract="0.56811339"
                        y3="0.603533"
                        yFract="0.0672817"
                        z3="5.71256502"
                        zFract="0.25037806"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.49883547"
                        xFract="0.56541245"
                        y3="2.87152488"
                        yFract="0.32011684"
                        z3="5.85234697"
                        zFract="0.24950202"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80979622"
                        xFract="0.81863777"
                        y3="0.59348821"
                        yFract="0.06616191"
                        z3="5.80873791"
                        zFract="0.24746765"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08616487"
                        xFract="0.81579508"
                        y3="2.86648908"
                        yFract="0.31955545"
                        z3="5.97472788"
                        zFract="0.24781487"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37935344"
                        xFract="0.64209985"
                        y3="1.28255846"
                        yFract="0.14297928"
                        z3="7.86869204"
                        zFract="0.34757038"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.64991671"
                        xFract="0.6426888"
                        y3="3.48365702"
                        yFract="0.38835717"
                        z3="8.12283174"
                        zFract="0.35221066"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96817226"
                        xFract="0.89282434"
                        y3="1.27395914"
                        yFract="0.14202063"
                        z3="8.01905106"
                        zFract="0.34720404"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26996345"
                        xFract="0.8938351"
                        y3="3.52182109"
                        yFract="0.39261169"
                        z3="8.13201474"
                        zFract="0.34501972"/>
                  <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="8.77843932"
                        xFract="0.56667677"
                        y3="5.07619863"
                        yFract="0.56589329"
                        z3="6.0453582"
                        zFract="0.25122806"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.08413245"
                        xFract="0.56780505"
                        y3="7.32873649"
                        yFract="0.81700562"
                        z3="6.19566194"
                        zFract="0.25078524"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.37678281"
                        xFract="0.81617879"
                        y3="5.10619331"
                        yFract="0.56923709"
                        z3="6.16295913"
                        zFract="0.24922525"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.6685418"
                        xFract="0.81717257"
                        y3="7.33689771"
                        yFract="0.81791543"
                        z3="6.31294449"
                        zFract="0.24884409"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95945085"
                        xFract="0.64354733"
                        y3="5.74773869"
                        yFract="0.6407564"
                        z3="8.20557758"
                        zFract="0.34855215"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25585134"
                        xFract="0.64350219"
                        y3="8.00523145"
                        yFract="0.8924211"
                        z3="8.36812726"
                        zFract="0.34870526"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5347732"
                        xFract="0.89270245"
                        y3="5.74390678"
                        yFract="0.64032922"
                        z3="8.35233185"
                        zFract="0.34804683"/>
                  <atom elementType="Cu"
                        id="a64"
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                        y3="8.01146343"
                        yFract="0.89311584"
                        z3="8.48709921"
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                  <atom elementType="I"
                        id="a65"
                        x3="3.33918783"
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               <bondArray>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.04295"
                           xFract="0.0673771"
                           y3="0.60217"
                           yFract="0.06712975"
                           z3="5.38294"
                           zFract="0.24978828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35219"
                           xFract="0.0693318"
                           y3="2.8460"
                           yFract="0.31727133"
                           z3="5.53585"
                           zFract="0.24947265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62765"
                           xFract="0.31722148"
                           y3="0.60225"
                           yFract="0.06713867"
                           z3="5.52101"
                           zFract="0.24883991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91745"
                           xFract="0.31829102"
                           y3="2.82818"
                           yFract="0.31528476"
                           z3="5.6602"
                           zFract="0.24796338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16365"
                           xFract="0.13710159"
                           y3="1.29741"
                           yFract="0.14463493"
                           z3="7.56442"
                           zFract="0.34824925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4886"
                           xFract="0.14159888"
                           y3="3.5228"
                           yFract="0.39272082"
                           z3="7.71921"
                           zFract="0.34800773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81064"
                           xFract="0.39437158"
                           y3="1.2722"
                           yFract="0.14182452"
                           z3="7.71705"
                           zFract="0.34784987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04992"
                           xFract="0.3902089"
                           y3="3.50441"
                           yFract="0.39067071"
                           z3="7.8563"
                           zFract="0.34711146"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62628"
                           xFract="0.06684475"
                           y3="5.10863"
                           yFract="0.56950873"
                           z3="5.69156"
                           zFract="0.24935907"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89953"
                           xFract="0.06732238"
                           y3="7.31641"
                           yFract="0.81563147"
                           z3="5.84051"
                           zFract="0.24902079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22341"
                           xFract="0.3182444"
                           y3="5.10234"
                           yFract="0.56880752"
                           z3="5.82379"
                           zFract="0.24811012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52459"
                           xFract="0.32031291"
                           y3="7.33009"
                           yFract="0.81715651"
                           z3="5.99984"
                           zFract="0.24893565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77877"
                           xFract="0.14311623"
                           y3="5.74131"
                           yFract="0.64003973"
                           z3="7.97459"
                           zFract="0.35262083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06246"
                           xFract="0.14119454"
                           y3="8.01047"
                           yFract="0.89300509"
                           z3="8.00981"
                           zFract="0.34678759"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35764"
                           xFract="0.39120924"
                           y3="5.76278"
                           yFract="0.6424332"
                           z3="8.1137"
                           zFract="0.3517026"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66227"
                           xFract="0.39240178"
                           y3="8.01231"
                           yFract="0.89321022"
                           z3="8.20279"
                           zFract="0.34838166"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22388"
                           xFract="0.56811376"
                           y3="0.60353"
                           yFract="0.06728137"
                           z3="5.71257"
                           zFract="0.25037829"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49884"
                           xFract="0.56541316"
                           y3="2.87152"
                           yFract="0.3201163"
                           z3="5.85235"
                           zFract="0.24950216"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8098"
                           xFract="0.81863804"
                           y3="0.59349"
                           yFract="0.06616211"
                           z3="5.80874"
                           zFract="0.24746773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08616"
                           xFract="0.81579456"
                           y3="2.86649"
                           yFract="0.31955555"
                           z3="5.97473"
                           zFract="0.24781498"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37935"
                           xFract="0.64209943"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="7.86869"
                           zFract="0.34757029"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64992"
                           xFract="0.64268895"
                           y3="3.48366"
                           yFract="0.3883575"
                           z3="8.12283"
                           zFract="0.35221056"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96817"
                           xFract="0.89282407"
                           y3="1.27396"
                           yFract="0.14202073"
                           z3="8.01905"
                           zFract="0.347204"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26996"
                           xFract="0.89383483"
                           y3="3.52182"
                           yFract="0.39261157"
                           z3="8.13201"
                           zFract="0.34501951"/>
                     <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"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 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="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04298"
                           xFract="0.06737334"
                           y3="0.60229"
                           yFract="0.06714313"
                           z3="5.38284"
                           zFract="0.24978328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35225"
                           xFract="0.06933704"
                           y3="2.84601"
                           yFract="0.31727245"
                           z3="5.53558"
                           zFract="0.24945973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62769"
                           xFract="0.31721368"
                           y3="0.60246"
                           yFract="0.06716208"
                           z3="5.5209"
                           zFract="0.24883426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91776"
                           xFract="0.31832099"
                           y3="2.82818"
                           yFract="0.31528476"
                           z3="5.6603"
                           zFract="0.2479672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16394"
                           xFract="0.13711796"
                           y3="1.29762"
                           yFract="0.14465834"
                           z3="7.56464"
                           zFract="0.34825843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4889"
                           xFract="0.14160789"
                           y3="3.52316"
                           yFract="0.39276095"
                           z3="7.71969"
                           zFract="0.34802889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81103"
                           xFract="0.39440651"
                           y3="1.27225"
                           yFract="0.1418301"
                           z3="7.7170"
                           zFract="0.34784631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05042"
                           xFract="0.39024279"
                           y3="3.50467"
                           yFract="0.39069969"
                           z3="7.85637"
                           zFract="0.34711288"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6264"
                           xFract="0.0668458"
                           y3="5.10882"
                           yFract="0.56952991"
                           z3="5.69167"
                           zFract="0.2493636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89934"
                           xFract="0.06728291"
                           y3="7.31679"
                           yFract="0.81567383"
                           z3="5.84034"
                           zFract="0.24901269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22357"
                           xFract="0.31826708"
                           y3="5.10221"
                           yFract="0.56879303"
                           z3="5.82414"
                           zFract="0.24812638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52478"
                           xFract="0.32032795"
                           y3="7.33015"
                           yFract="0.8171632"
                           z3="5.99992"
                           zFract="0.24893877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77921"
                           xFract="0.14317542"
                           y3="5.74101"
                           yFract="0.64000629"
                           z3="7.97462"
                           zFract="0.35262148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06274"
                           xFract="0.14120662"
                           y3="8.01074"
                           yFract="0.89303519"
                           z3="8.01024"
                           zFract="0.34680661"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35771"
                           xFract="0.39117158"
                           y3="5.76358"
                           yFract="0.64252239"
                           z3="8.11378"
                           zFract="0.35170483"/>
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                           id="a32"
                           x3="8.6626"
                           xFract="0.39240425"
                           y3="8.01284"
                           yFract="0.8932693"
                           z3="8.20285"
                           zFract="0.34838266"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22388"
                           xFract="0.56811709"
                           y3="0.60347"
                           yFract="0.06727468"
                           z3="5.71271"
                           zFract="0.25038499"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49875"
                           xFract="0.56540335"
                           y3="2.87154"
                           yFract="0.32011853"
                           z3="5.8524"
                           zFract="0.24950474"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80949"
                           xFract="0.81864083"
                           y3="0.5929"
                           yFract="0.06609634"
                           z3="5.80902"
                           zFract="0.24748282"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08641"
                           xFract="0.81581983"
                           y3="2.86647"
                           yFract="0.31955332"
                           z3="5.97489"
                           zFract="0.24782184"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37944"
                           xFract="0.64210535"
                           y3="1.28261"
                           yFract="0.14298503"
                           z3="7.86888"
                           zFract="0.34757891"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65029"
                           xFract="0.64272805"
                           y3="3.4836"
                           yFract="0.38835081"
                           z3="8.12316"
                           zFract="0.35222516"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9682"
                           xFract="0.89280587"
                           y3="1.27434"
                           yFract="0.14206309"
                           z3="8.01949"
                           zFract="0.34722402"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26995"
                           xFract="0.89383497"
                           y3="3.5218"
                           yFract="0.39260934"
                           z3="8.13178"
                           zFract="0.34500873"/>
                     <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"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04311"
                           xFract="0.06735536"
                           y3="0.60284"
                           yFract="0.06720444"
                           z3="5.38236"
                           zFract="0.24975935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35252"
                           xFract="0.06935925"
                           y3="2.84608"
                           yFract="0.31728025"
                           z3="5.53433"
                           zFract="0.2493999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62791"
                           xFract="0.31718108"
                           y3="0.60343"
                           yFract="0.06727022"
                           z3="5.52039"
                           zFract="0.24880795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91918"
                           xFract="0.31845603"
                           y3="2.82822"
                           yFract="0.31528922"
                           z3="5.66076"
                           zFract="0.24798472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16525"
                           xFract="0.13719351"
                           y3="1.29854"
                           yFract="0.1447609"
                           z3="7.56562"
                           zFract="0.34829932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49029"
                           xFract="0.14165118"
                           y3="3.5248"
                           yFract="0.39294378"
                           z3="7.72185"
                           zFract="0.34812399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81278"
                           xFract="0.39456345"
                           y3="1.27247"
                           yFract="0.14185462"
                           z3="7.71678"
                           zFract="0.34783052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05269"
                           xFract="0.3903978"
                           y3="3.50583"
                           yFract="0.39082901"
                           z3="7.85672"
                           zFract="0.3471209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62691"
                           xFract="0.06684678"
                           y3="5.10969"
                           yFract="0.5696269"
                           z3="5.69213"
                           zFract="0.24938236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89848"
                           xFract="0.06710705"
                           y3="7.31846"
                           yFract="0.81586"
                           z3="5.83957"
                           zFract="0.24897608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22425"
                           xFract="0.31836724"
                           y3="5.10159"
                           yFract="0.56872391"
                           z3="5.82573"
                           zFract="0.24820042"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52562"
                           xFract="0.32039304"
                           y3="7.33044"
                           yFract="0.81719553"
                           z3="6.00023"
                           zFract="0.24895048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78119"
                           xFract="0.14344067"
                           y3="5.73968"
                           yFract="0.63985802"
                           z3="7.97475"
                           zFract="0.35262412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0640"
                           xFract="0.14126289"
                           y3="8.01192"
                           yFract="0.89316674"
                           z3="8.0122"
                           zFract="0.34689341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35803"
                           xFract="0.39100205"
                           y3="5.76719"
                           yFract="0.64292483"
                           z3="8.1141"
                           zFract="0.35171296"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66411"
                           xFract="0.39241583"
                           y3="8.01526"
                           yFract="0.89353908"
                           z3="8.20314"
                           zFract="0.34838793"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22389"
                           xFract="0.5681336"
                           y3="0.60319"
                           yFract="0.06724346"
                           z3="5.71336"
                           zFract="0.25041608"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49838"
                           xFract="0.56536258"
                           y3="2.87163"
                           yFract="0.32012856"
                           z3="5.85262"
                           zFract="0.24951603"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80813"
                           xFract="0.81865597"
                           y3="0.59026"
                           yFract="0.06580203"
                           z3="5.8103"
                           zFract="0.2475515"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0875"
                           xFract="0.81593075"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="5.97565"
                           zFract="0.24785469"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37985"
                           xFract="0.64213333"
                           y3="1.28282"
                           yFract="0.14300844"
                           z3="7.86972"
                           zFract="0.34761698"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65199"
                           xFract="0.64290737"
                           y3="3.48333"
                           yFract="0.38832071"
                           z3="8.12461"
                           zFract="0.35228907"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96835"
                           xFract="0.89272541"
                           y3="1.27605"
                           yFract="0.14225372"
                           z3="8.02145"
                           zFract="0.34731314"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26992"
                           xFract="0.89383818"
                           y3="3.52169"
                           yFract="0.39259708"
                           z3="8.13075"
                           zFract="0.34496043"/>
                     <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"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04294"
                           xFract="0.06730839"
                           y3="0.60339"
                           yFract="0.06726576"
                           z3="5.38309"
                           zFract="0.24979334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35367"
                           xFract="0.06943099"
                           y3="2.84679"
                           yFract="0.3173594"
                           z3="5.53439"
                           zFract="0.24939823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62802"
                           xFract="0.31713008"
                           y3="0.60454"
                           yFract="0.06739396"
                           z3="5.52011"
                           zFract="0.24879258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91974"
                           xFract="0.31847684"
                           y3="2.82882"
                           yFract="0.31535611"
                           z3="5.66138"
                           zFract="0.24801134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16624"
                           xFract="0.13718314"
                           y3="1.30045"
                           yFract="0.14497382"
                           z3="7.5653"
                           zFract="0.34827819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49026"
                           xFract="0.14162274"
                           y3="3.52526"
                           yFract="0.39299506"
                           z3="7.72204"
                           zFract="0.34813226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81438"
                           xFract="0.39465981"
                           y3="1.27352"
                           yFract="0.14197168"
                           z3="7.71687"
                           zFract="0.34782839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05574"
                           xFract="0.39065709"
                           y3="3.50647"
                           yFract="0.39090035"
                           z3="7.85733"
                           zFract="0.34713979"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62749"
                           xFract="0.06689341"
                           y3="5.10986"
                           yFract="0.56964585"
                           z3="5.69244"
                           zFract="0.24939502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89958"
                           xFract="0.0671684"
                           y3="7.31927"
                           yFract="0.8159503"
                           z3="5.83976"
                           zFract="0.24898051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22517"
                           xFract="0.31842952"
                           y3="5.10207"
                           yFract="0.56877742"
                           z3="5.82634"
                           zFract="0.24822572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52611"
                           xFract="0.32041264"
                           y3="7.33094"
                           yFract="0.81725127"
                           z3="6.00068"
                           zFract="0.24896945"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78299"
                           xFract="0.14355858"
                           y3="5.74069"
                           yFract="0.63997061"
                           z3="7.97392"
                           zFract="0.3525781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06436"
                           xFract="0.14116608"
                           y3="8.01429"
                           yFract="0.89343094"
                           z3="8.01265"
                           zFract="0.34690963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35998"
                           xFract="0.39103006"
                           y3="5.77008"
                           yFract="0.643247"
                           z3="8.11416"
                           zFract="0.35170534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66608"
                           xFract="0.39247687"
                           y3="8.01759"
                           yFract="0.89379883"
                           z3="8.20311"
                           zFract="0.34837694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22412"
                           xFract="0.56816194"
                           y3="0.60308"
                           yFract="0.0672312"
                           z3="5.71364"
                           zFract="0.2504288"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49936"
                           xFract="0.5654823"
                           y3="2.87118"
                           yFract="0.32007839"
                           z3="5.85287"
                           zFract="0.24952574"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80788"
                           xFract="0.81865069"
                           y3="0.58992"
                           yFract="0.06576413"
                           z3="5.81136"
                           zFract="0.24760277"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08781"
                           xFract="0.81599348"
                           y3="2.86578"
                           yFract="0.3194764"
                           z3="5.97575"
                           zFract="0.2478595"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3802"
                           xFract="0.64215272"
                           y3="1.28308"
                           yFract="0.14303742"
                           z3="7.87029"
                           zFract="0.34764241"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65322"
                           xFract="0.64294575"
                           y3="3.48478"
                           yFract="0.38848236"
                           z3="8.12542"
                           zFract="0.35232129"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97001"
                           xFract="0.8928931"
                           y3="1.27592"
                           yFract="0.14223923"
                           z3="8.02231"
                           zFract="0.34734912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27112"
                           xFract="0.89391197"
                           y3="3.52245"
                           yFract="0.3926818"
                           z3="8.13006"
                           zFract="0.34492317"/>
                     <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="8.78045"
                           xFract="0.56691548"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <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="1.04278"
                           xFract="0.06726516"
                           y3="0.60389"
                           yFract="0.0673215"
                           z3="5.38376"
                           zFract="0.24982456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06949639"
                           y3="2.84744"
                           yFract="0.31743186"
                           z3="5.53445"
                           zFract="0.24939694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62811"
                           xFract="0.31708214"
                           y3="0.60556"
                           yFract="0.06750767"
                           z3="5.51985"
                           zFract="0.24877836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92025"
                           xFract="0.3184956"
                           y3="2.82937"
                           yFract="0.31541742"
                           z3="5.66195"
                           zFract="0.24803582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16716"
                           xFract="0.13717489"
                           y3="1.3022"
                           yFract="0.14516891"
                           z3="7.5650"
                           zFract="0.34825847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49023"
                           xFract="0.14159707"
                           y3="3.52567"
                           yFract="0.39304077"
                           z3="7.72221"
                           zFract="0.34813968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81585"
                           xFract="0.39474859"
                           y3="1.27448"
                           yFract="0.1420787"
                           z3="7.71696"
                           zFract="0.34782679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05854"
                           xFract="0.39089499"
                           y3="3.50706"
                           yFract="0.39096613"
                           z3="7.85788"
                           zFract="0.34715666"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62802"
                           xFract="0.06693631"
                           y3="5.11001"
                           yFract="0.56966257"
                           z3="5.69273"
                           zFract="0.24940691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9006"
                           xFract="0.0672259"
                           y3="7.32001"
                           yFract="0.81603279"
                           z3="5.83993"
                           zFract="0.24898434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22602"
                           xFract="0.31848725"
                           y3="5.10251"
                           yFract="0.56882648"
                           z3="5.82689"
                           zFract="0.24824847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52657"
                           xFract="0.32043212"
                           y3="7.33139"
                           yFract="0.81730143"
                           z3="6.00109"
                           zFract="0.2489867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78464"
                           xFract="0.14366699"
                           y3="5.74161"
                           yFract="0.64007318"
                           z3="7.97316"
                           zFract="0.35253597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06469"
                           xFract="0.14107747"
                           y3="8.01646"
                           yFract="0.89367286"
                           z3="8.01307"
                           zFract="0.34692486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36178"
                           xFract="0.3910569"
                           y3="5.77273"
                           yFract="0.64354242"
                           z3="8.11421"
                           zFract="0.35169808"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66789"
                           xFract="0.392533"
                           y3="8.01973"
                           yFract="0.89403739"
                           z3="8.20308"
                           zFract="0.34836673"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22434"
                           xFract="0.56818876"
                           y3="0.60298"
                           yFract="0.06722005"
                           z3="5.7139"
                           zFract="0.25044059"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50026"
                           xFract="0.56559263"
                           y3="2.87076"
                           yFract="0.32003157"
                           z3="5.8531"
                           zFract="0.24953469"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80766"
                           xFract="0.81864663"
                           y3="0.58961"
                           yFract="0.06572957"
                           z3="5.81233"
                           zFract="0.24764966"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08809"
                           xFract="0.81604998"
                           y3="2.86525"
                           yFract="0.31941732"
                           z3="5.97585"
                           zFract="0.24786429"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38053"
                           xFract="0.64217185"
                           y3="1.28331"
                           yFract="0.14306306"
                           z3="7.87082"
                           zFract="0.34766606"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65435"
                           xFract="0.64298168"
                           y3="3.4861"
                           yFract="0.38862951"
                           z3="8.12616"
                           zFract="0.35235071"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97152"
                           xFract="0.89304628"
                           y3="1.27579"
                           yFract="0.14222473"
                           z3="8.0231"
                           zFract="0.34738223"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27222"
                           xFract="0.89397943"
                           y3="3.52315"
                           yFract="0.39275984"
                           z3="8.12944"
                           zFract="0.34488959"/>
                     <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="8.78098"
                           xFract="0.56698115"
                           y3="5.07514"
                           yFract="0.56577527"
                           z3="6.04606"
                           zFract="0.25125559"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08544"
                           xFract="0.56769746"
                           y3="7.33295"
                           yFract="0.81747534"
                           z3="6.19558"
                           zFract="0.25077057"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37705"
                           xFract="0.81599267"
                           y3="5.11001"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04383"
                           xFract="0.06729391"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.3837"
                           zFract="0.24981652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3560"
                           xFract="0.06949796"
                           y3="2.84964"
                           yFract="0.31767712"
                           z3="5.53466"
                           zFract="0.24939947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62831"
                           xFract="0.31704483"
                           y3="0.60658"
                           yFract="0.06762138"
                           z3="5.52001"
                           zFract="0.24878362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9210"
                           xFract="0.31848536"
                           y3="2.83086"
                           yFract="0.31558353"
                           z3="5.66231"
                           zFract="0.24804814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16909"
                           xFract="0.13722041"
                           y3="1.30474"
                           yFract="0.14545207"
                           z3="7.56377"
                           zFract="0.34819066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49361"
                           xFract="0.14190158"
                           y3="3.52607"
                           yFract="0.39308536"
                           z3="7.72146"
                           zFract="0.3480939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81683"
                           xFract="0.39468728"
                           y3="1.27729"
                           yFract="0.14239195"
                           z3="7.71858"
                           zFract="0.34789565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05833"
                           xFract="0.39075863"
                           y3="3.50915"
                           yFract="0.39119912"
                           z3="7.85968"
                           zFract="0.34723864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62956"
                           xFract="0.06705852"
                           y3="5.11049"
                           yFract="0.56971608"
                           z3="5.69213"
                           zFract="0.24937338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90341"
                           xFract="0.06755917"
                           y3="7.3189"
                           yFract="0.81590905"
                           z3="5.84023"
                           zFract="0.24899223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22769"
                           xFract="0.31855761"
                           y3="5.10415"
                           yFract="0.5690093"
                           z3="5.8251"
                           zFract="0.24815651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5274"
                           xFract="0.3204235"
                           y3="7.33299"
                           yFract="0.8174798"
                           z3="6.00158"
                           zFract="0.24900473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78665"
                           xFract="0.14370802"
                           y3="5.74437"
                           yFract="0.64038086"
                           z3="7.97138"
                           zFract="0.35244163"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06663"
                           xFract="0.14117893"
                           y3="8.01801"
                           yFract="0.89384565"
                           z3="8.01284"
                           zFract="0.34690583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3647"
                           xFract="0.39119977"
                           y3="5.77524"
                           yFract="0.64382224"
                           z3="8.11423"
                           zFract="0.3516864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66976"
                           xFract="0.39256105"
                           y3="8.02248"
                           yFract="0.89434396"
                           z3="8.20291"
                           zFract="0.34834872"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22541"
                           xFract="0.56822722"
                           y3="0.60415"
                           yFract="0.06735048"
                           z3="5.71325"
                           zFract="0.25040491"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50221"
                           xFract="0.56579778"
                           y3="2.87046"
                           yFract="0.31999813"
                           z3="5.8531"
                           zFract="0.24952957"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80941"
                           xFract="0.81867364"
                           y3="0.59217"
                           yFract="0.06601496"
                           z3="5.81201"
                           zFract="0.24762524"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08814"
                           xFract="0.81604704"
                           y3="2.86539"
                           yFract="0.31943292"
                           z3="5.97528"
                           zFract="0.24783704"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38387"
                           xFract="0.64244029"
                           y3="1.28429"
                           yFract="0.14317231"
                           z3="7.87199"
                           zFract="0.34770995"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65629"
                           xFract="0.64312034"
                           y3="3.48698"
                           yFract="0.38872761"
                           z3="8.12567"
                           zFract="0.35232054"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97146"
                           xFract="0.89303048"
                           y3="1.27597"
                           yFract="0.1422448"
                           z3="8.02378"
                           zFract="0.34741416"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2735"
                           xFract="0.8939449"
                           y3="3.5260"
                           yFract="0.39307755"
                           z3="8.12925"
                           zFract="0.34487218"/>
                     <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="8.78116"
                           xFract="0.5669619"
                           y3="5.0758"
                           yFract="0.56584885"
                           z3="6.04567"
                           zFract="0.25123558"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08542"
                           xFract="0.56769608"
                           y3="7.33294"
                           yFract="0.81747423"
                           z3="6.1953"
                           zFract="0.25075744"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3779"
                           xFract="0.81608428"
                           y3="5.10984"
                           yFract="0.56964362"
                           z3="6.16295"
                           zFract="0.24921551"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67084"
                           xFract="0.81739904"
                           y3="7.33682"
                           yFract="0.81790677"
                           z3="6.31176"
                           zFract="0.24878174"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96138"
                           xFract="0.64344942"
                           y3="5.75286"
                           yFract="0.64132732"
                           z3="8.20478"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                           y3="0.60707"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.79911234</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.79418297</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-99.79746922</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1072</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1146802E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04455"
                        xFract="0.06732908"
                        y3="0.60582"
                        yFract="0.06753665"
                        z3="5.38348"
                        zFract="0.24980303"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35623"
                        xFract="0.06948132"
                        y3="2.85034"
                        yFract="0.31775515"
                        z3="5.53466"
                        zFract="0.24939764"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.62912"
                        xFract="0.31709591"
                        y3="0.60707"
                        yFract="0.067676"
                        z3="5.52018"
                        zFract="0.24878848"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92184"
                        xFract="0.31854989"
                        y3="2.83116"
                        yFract="0.31561697"
                        z3="5.6621"
                        zFract="0.24803532"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.16933"
                        xFract="0.13718419"
                        y3="1.30581"
                        yFract="0.14557136"
                        z3="7.56334"
                        zFract="0.34816791"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49502"
                        xFract="0.14199401"
                        y3="3.52686"
                        yFract="0.39317343"
                        z3="7.72108"
                        zFract="0.34807059"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81769"
                        xFract="0.39474432"
                        y3="1.27776"
                        yFract="0.14244435"
                        z3="7.71933"
                        zFract="0.34792775"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.05889"
                        xFract="0.39076445"
                        y3="3.51002"
                        yFract="0.39129611"
                        z3="7.85947"
                        zFract="0.34722567"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63021"
                        xFract="0.06708304"
                        y3="5.11118"
                        yFract="0.569793"
                        z3="5.69184"
                        zFract="0.24935668"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90345"
                        xFract="0.06755137"
                        y3="7.31911"
                        yFract="0.81593246"
                        z3="5.8401"
                        zFract="0.24898564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22858"
                        xFract="0.31864308"
                        y3="5.10416"
                        yFract="0.56901042"
                        z3="5.82484"
                        zFract="0.24814167"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52812"
                        xFract="0.32046034"
                        y3="7.33358"
                        yFract="0.81754557"
                        z3="6.00136"
                        zFract="0.2489913"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78744"
                        xFract="0.14373052"
                        y3="5.74534"
                        yFract="0.64048899"
                        z3="7.97088"
                        zFract="0.35241416"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.06796"
                        xFract="0.14127695"
                        y3="8.01856"
                        yFract="0.89390696"
                        z3="8.0128"
                        zFract="0.34689919"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36501"
                        xFract="0.39122141"
                        y3="5.77539"
                        yFract="0.64383896"
                        z3="8.11436"
                        zFract="0.35169139"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67047"
                        xFract="0.3925847"
                        y3="8.02329"
                        yFract="0.89443426"
                        z3="8.20305"
                        zFract="0.34835192"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986"
                        xFract="0.99343285"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22585"
                        xFract="0.56823699"
                        y3="0.60474"
                        yFract="0.06741626"
                        z3="5.71374"
                        zFract="0.25042575"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50187"
                        xFract="0.56571383"
                        y3="2.87138"
                        yFract="0.32010069"
                        z3="5.85352"
                        zFract="0.24954881"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81038"
                        xFract="0.81875519"
                        y3="0.59239"
                        yFract="0.06603948"
                        z3="5.81151"
                        zFract="0.2475985"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08884"
                        xFract="0.81607639"
                        y3="2.86608"
                        yFract="0.31950985"
                        z3="5.9755"
                        zFract="0.24784424"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38413"
                        xFract="0.6424482"
                        y3="1.2846"
                        yFract="0.14320687"
                        z3="7.87185"
                        zFract="0.34770208"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.65682"
                        xFract="0.64314659"
                        y3="3.48743"
                        yFract="0.38877778"
                        z3="8.12497"
                        zFract="0.35228526"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97209"
                        xFract="0.89305029"
                        y3="1.27671"
                        yFract="0.1423273"
                        z3="8.02358"
                        zFract="0.34740168"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27371"
                        xFract="0.89393521"
                        y3="3.52654"
                        yFract="0.39313775"
                        z3="8.12921"
                        zFract="0.34486879"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953"
                        xFract="0.66843401"
                        y3="5.99601"
                        yFract="0.66843362"
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         </module>
      </module>
   </module>
</module>
