<?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">2025-08-11T13:22:15.000</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="1.06108943"
                        xFract="0.06845075"
                        y3="0.61441166"
                        yFract="0.06849445"
                        z3="5.34818075"
                        zFract="0.24807661"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3481188"
                        xFract="0.06832209"
                        y3="2.85709589"
                        yFract="0.3185083"
                        z3="5.50883471"
                        zFract="0.24819211"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64687284"
                        xFract="0.31847458"
                        y3="0.61314595"
                        yFract="0.06835335"
                        z3="5.50877907"
                        zFract="0.24818956"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93779285"
                        xFract="0.3185973"
                        y3="2.85807589"
                        yFract="0.31861755"
                        z3="5.66740453"
                        zFract="0.24819444"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22457586"
                        xFract="0.14352072"
                        y3="1.28787018"
                        yFract="0.14357143"
                        z3="7.53971037"
                        zFract="0.34692433"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51589477"
                        xFract="0.14385738"
                        y3="3.52964188"
                        yFract="0.39348355"
                        z3="7.69792218"
                        zFract="0.34691383"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81175416"
                        xFract="0.39345354"
                        y3="1.2906715"
                        yFract="0.14388372"
                        z3="7.69795124"
                        zFract="0.34691531"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.07638427"
                        xFract="0.39206151"
                        y3="3.51711539"
                        yFract="0.3920871"
                        z3="7.84285753"
                        zFract="0.34638007"/>
                  <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="3.63908092"
                        xFract="0.06875344"
                        y3="5.09654134"
                        yFract="0.56816109"
                        z3="5.6647622"
                        zFract="0.24807882"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92413543"
                        xFract="0.06831963"
                        y3="7.34128299"
                        yFract="0.8184043"
                        z3="5.83273304"
                        zFract="0.24854157"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23873513"
                        xFract="0.31965098"
                        y3="5.10368721"
                        yFract="0.56895771"
                        z3="5.84990713"
                        zFract="0.24929506"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51422779"
                        xFract="0.31941382"
                        y3="7.32824304"
                        yFract="0.81695061"
                        z3="6.00591852"
                        zFract="0.24925523"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79194083"
                        xFract="0.14240447"
                        y3="5.77705415"
                        yFract="0.64402448"
                        z3="7.85193481"
                        zFract="0.34673999"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0812942"
                        xFract="0.14210362"
                        y3="8.02688462"
                        yFract="0.89483499"
                        z3="8.0102876"
                        zFract="0.34672835"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36082336"
                        xFract="0.38990983"
                        y3="5.79172103"
                        yFract="0.64565954"
                        z3="8.05676303"
                        zFract="0.34896052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68083859"
                        xFract="0.39202587"
                        y3="8.05140226"
                        yFract="0.89756821"
                        z3="8.16290067"
                        zFract="0.34638203"/>
                  <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="6.23190148"
                        xFract="0.56814618"
                        y3="0.61690933"
                        yFract="0.06877289"
                        z3="5.66471714"
                        zFract="0.24807656"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.53297302"
                        xFract="0.56892922"
                        y3="2.86761933"
                        yFract="0.31968145"
                        z3="5.85002779"
                        zFract="0.24930069"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81828864"
                        xFract="0.8183722"
                        y3="0.61305356"
                        yFract="0.06834305"
                        z3="5.83272797"
                        zFract="0.24854159"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09725644"
                        xFract="0.81692487"
                        y3="2.86545131"
                        yFract="0.31943976"
                        z3="6.00607411"
                        zFract="0.24926256"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39622767"
                        xFract="0.64399683"
                        y3="1.27777122"
                        yFract="0.1424456"
                        z3="7.8518918"
                        zFract="0.34673756"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68842956"
                        xFract="0.64559284"
                        y3="3.49840167"
                        yFract="0.3900009"
                        z3="8.05703169"
                        zFract="0.34897246"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98899962"
                        xFract="0.89479292"
                        y3="1.27476386"
                        yFract="0.14211034"
                        z3="8.01030425"
                        zFract="0.34673019"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.30542118"
                        xFract="0.89754845"
                        y3="3.5166736"
                        yFract="0.39203785"
                        z3="8.16304272"
                        zFract="0.34638896"/>
                  <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="8.81070977"
                        xFract="0.56848551"
                        y3="5.09980103"
                        yFract="0.56852448"
                        z3="6.00899363"
                        zFract="0.24938095"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09466049"
                        xFract="0.5688075"
                        y3="7.32901089"
                        yFract="0.81703621"
                        z3="6.16250337"
                        zFract="0.24919099"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.38331002"
                        xFract="0.81701568"
                        y3="5.10248475"
                        yFract="0.56882366"
                        z3="6.16257908"
                        zFract="0.24919469"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68351794"
                        xFract="0.81837852"
                        y3="7.34125043"
                        yFract="0.81840067"
                        z3="6.30747834"
                        zFract="0.24853588"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.01102053"
                        xFract="0.6459329"
                        y3="5.79454827"
                        yFract="0.64597472"
                        z3="8.21474207"
                        zFract="0.34875727"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27740438"
                        xFract="0.64410774"
                        y3="8.03184471"
                        yFract="0.89538794"
                        z3="8.32820366"
                        zFract="0.34671624"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5818894"
                        xFract="0.89536162"
                        y3="5.77803711"
                        yFract="0.64413406"
                        z3="8.32809592"
                        zFract="0.34671116"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85093646"
                        xFract="0.89370843"
                        y3="8.01687267"
                        yFract="0.89371886"
                        z3="8.4948724"
                        zFract="0.34717365"/>
                  <atom elementType="I"
                        id="a65"
                        x3="8.5628272"
                        xFract="0.55242902"
                        y3="4.95744906"
                        yFract="0.55265512"
                        z3="10.354783"
                        zFract="0.45523615"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a37" order="S"/>
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                  <bond atomRefs2="a8 a38" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        z3="5.50877907"
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                        z3="5.66740453"
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                        z3="7.84285753"
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                        yFract="0.39203785"
                        z3="8.16304272"
                        zFract="0.34638896"/>
                  <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="8.81070977"
                        xFract="0.56848551"
                        y3="5.09980103"
                        yFract="0.56852448"
                        z3="6.00899363"
                        zFract="0.24938095"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09466049"
                        xFract="0.5688075"
                        y3="7.32901089"
                        yFract="0.81703621"
                        z3="6.16250337"
                        zFract="0.24919099"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.38331002"
                        xFract="0.81701568"
                        y3="5.10248475"
                        yFract="0.56882366"
                        z3="6.16257908"
                        zFract="0.24919469"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68351794"
                        xFract="0.81837852"
                        y3="7.34125043"
                        yFract="0.81840067"
                        z3="6.30747834"
                        zFract="0.24853588"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.01102053"
                        xFract="0.6459329"
                        y3="5.79454827"
                        yFract="0.64597472"
                        z3="8.21474207"
                        zFract="0.34875727"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27740438"
                        xFract="0.64410774"
                        y3="8.03184471"
                        yFract="0.89538794"
                        z3="8.32820366"
                        zFract="0.34671624"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5818894"
                        xFract="0.89536162"
                        y3="5.77803711"
                        yFract="0.64413406"
                        z3="8.32809592"
                        zFract="0.34671116"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85093646"
                        xFract="0.89370843"
                        y3="8.01687267"
                        yFract="0.89371886"
                        z3="8.4948724"
                        zFract="0.34717365"/>
                  <atom elementType="I"
                        id="a65"
                        x3="8.5628272"
                        xFract="0.55242902"
                        y3="4.95744906"
                        yFract="0.55265512"
                        z3="10.354783"
                        zFract="0.45523615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" 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 a65" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Cu64I">
                  <atomArray count="64 1" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">711.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <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="2">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.48969"
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                           z3="3.64797"
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                           z3="5.34818"
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                           z3="5.50883"
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                           y3="0.61315"
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                           z3="5.50878"
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                           z3="5.6674"
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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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a65" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I">
                     <atomArray count="64 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06109"
                           xFract="0.0684509"
                           y3="0.61441"
                           yFract="0.06849427"
                           z3="5.34818"
                           zFract="0.24807658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34812"
                           xFract="0.06832198"
                           y3="2.8571"
                           yFract="0.31850876"
                           z3="5.50883"
                           zFract="0.24819188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64687"
                           xFract="0.31847408"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.50878"
                           zFract="0.24818961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93779"
                           xFract="0.3185968"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.6674"
                           zFract="0.24819423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22458"
                           xFract="0.14352113"
                           y3="1.28787"
                           yFract="0.14357141"
                           z3="7.53971"
                           zFract="0.3469243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51589"
                           xFract="0.14385702"
                           y3="3.52964"
                           yFract="0.39348334"
                           z3="7.69792"
                           zFract="0.34691374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81175"
                           xFract="0.39345322"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.69795"
                           zFract="0.34691527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07638"
                           xFract="0.39206084"
                           y3="3.51712"
                           yFract="0.39208761"
                           z3="7.84286"
                           zFract="0.34638019"/>
                     <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="3.63908"
                           xFract="0.06875343"
                           y3="5.09654"
                           yFract="0.56816094"
                           z3="5.66476"
                           zFract="0.24807872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92414"
                           xFract="0.06832024"
                           y3="7.34128"
                           yFract="0.81840397"
                           z3="5.83273"
                           zFract="0.24854142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23874"
                           xFract="0.3196513"
                           y3="5.10369"
                           yFract="0.56895802"
                           z3="5.84991"
                           zFract="0.24929518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.3194142"
                           y3="7.32824"
                           yFract="0.81695027"
                           z3="6.00592"
                           zFract="0.2492553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79194"
                           xFract="0.14240462"
                           y3="5.77705"
                           yFract="0.64402402"
                           z3="7.85193"
                           zFract="0.34673977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08129"
                           xFract="0.14210347"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.01029"
                           zFract="0.34672848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36082"
                           xFract="0.38990956"
                           y3="5.79172"
                           yFract="0.64565942"
                           z3="8.05676"
                           zFract="0.34896039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68084"
                           xFract="0.39202613"
                           y3="8.0514"
                           yFract="0.89756796"
                           z3="8.1629"
                           zFract="0.346382"/>
                     <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="6.2319"
                           xFract="0.568146"
                           y3="0.61691"
                           yFract="0.06877296"
                           z3="5.66472"
                           zFract="0.2480767"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53297"
                           xFract="0.56892889"
                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.85003"
                           zFract="0.2493008"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81829"
                           xFract="0.81837253"
                           y3="0.61305"
                           yFract="0.06834265"
                           z3="5.83273"
                           zFract="0.24854169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09726"
                           xFract="0.81692529"
                           y3="2.86545"
                           yFract="0.31943961"
                           z3="6.00607"
                           zFract="0.24926236"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39623"
                           xFract="0.64399712"
                           y3="1.27777"
                           yFract="0.14244546"
                           z3="7.85189"
                           zFract="0.34673747"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68843"
                           xFract="0.64559298"
                           y3="3.4984"
                           yFract="0.39000071"
                           z3="8.05703"
                           zFract="0.34897238"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9890"
                           xFract="0.89479317"
                           y3="1.27476"
                           yFract="0.14210991"
                           z3="8.0103"
                           zFract="0.34673"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30542"
                           xFract="0.89754854"
                           y3="3.51667"
                           yFract="0.39203745"
                           z3="8.16304"
                           zFract="0.34638884"/>
                     <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="8.81071"
                           xFract="0.56848559"
                           y3="5.0998"
                           yFract="0.56852437"
                           z3="6.00899"
                           zFract="0.24938078"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09466"
                           xFract="0.5688075"
                           y3="7.32901"
                           yFract="0.81703611"
                           z3="6.1625"
                           zFract="0.24919083"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38331"
                           xFract="0.81701594"
                           y3="5.10248"
                           yFract="0.56882313"
                           z3="6.16258"
                           zFract="0.24919474"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68352"
                           xFract="0.81837874"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="6.30748"
                           zFract="0.24853595"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01102"
                           xFract="0.64593275"
                           y3="5.79455"
                           yFract="0.64597491"
                           z3="8.21474"
                           zFract="0.34875717"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2774"
                           xFract="0.64410758"
                           y3="8.03184"
                           yFract="0.89538741"
                           z3="8.3282"
                           zFract="0.34671609"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58189"
                           xFract="0.89536152"
                           y3="5.77804"
                           yFract="0.64413438"
                           z3="8.3281"
                           zFract="0.34671135"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85094"
                           xFract="0.89370892"
                           y3="8.01687"
                           yFract="0.89371856"
                           z3="8.49487"
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                     <atom elementType="I"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I">
                     <atomArray count="64 1" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06109"
                           xFract="0.0684509"
                           y3="0.61441"
                           yFract="0.06849427"
                           z3="5.34818"
                           zFract="0.24807658"/>
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                           xFract="0.06832198"
                           y3="2.8571"
                           yFract="0.31850876"
                           z3="5.50883"
                           zFract="0.24819188"/>
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                           x3="3.64687"
                           xFract="0.31847408"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.50878"
                           zFract="0.24818961"/>
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                           id="a12"
                           x3="4.93779"
                           xFract="0.3185968"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.6674"
                           zFract="0.24819423"/>
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                           x3="2.22458"
                           xFract="0.14352113"
                           y3="1.28787"
                           yFract="0.14357141"
                           z3="7.53971"
                           zFract="0.3469243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51589"
                           xFract="0.14385702"
                           y3="3.52964"
                           yFract="0.39348334"
                           z3="7.69792"
                           zFract="0.34691374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81175"
                           xFract="0.39345322"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.69795"
                           zFract="0.34691527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07638"
                           xFract="0.39206084"
                           y3="3.51712"
                           yFract="0.39208761"
                           z3="7.84286"
                           zFract="0.34638019"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63908"
                           xFract="0.06875343"
                           y3="5.09654"
                           yFract="0.56816094"
                           z3="5.66476"
                           zFract="0.24807872"/>
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                           id="a26"
                           x3="4.92414"
                           xFract="0.06832024"
                           y3="7.34128"
                           yFract="0.81840397"
                           z3="5.83273"
                           zFract="0.24854142"/>
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                           x3="6.23874"
                           xFract="0.3196513"
                           y3="5.10369"
                           yFract="0.56895802"
                           z3="5.84991"
                           zFract="0.24929518"/>
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                           x3="7.51423"
                           xFract="0.3194142"
                           y3="7.32824"
                           yFract="0.81695027"
                           z3="6.00592"
                           zFract="0.2492553"/>
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                           x3="4.79194"
                           xFract="0.14240462"
                           y3="5.77705"
                           yFract="0.64402402"
                           z3="7.85193"
                           zFract="0.34673977"/>
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                           x3="6.08129"
                           xFract="0.14210347"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.01029"
                           zFract="0.34672848"/>
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                           x3="7.36082"
                           xFract="0.38990956"
                           y3="5.79172"
                           yFract="0.64565942"
                           z3="8.05676"
                           zFract="0.34896039"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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="1.06109"
                           xFract="0.0684509"
                           y3="0.61441"
                           yFract="0.06849427"
                           z3="5.34818"
                           zFract="0.24807658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34812"
                           xFract="0.06832198"
                           y3="2.8571"
                           yFract="0.31850876"
                           z3="5.50883"
                           zFract="0.24819188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64687"
                           xFract="0.31847408"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.50878"
                           zFract="0.24818961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93779"
                           xFract="0.3185968"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.6674"
                           zFract="0.24819423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22458"
                           xFract="0.14352113"
                           y3="1.28787"
                           yFract="0.14357141"
                           z3="7.53971"
                           zFract="0.3469243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51589"
                           xFract="0.14385702"
                           y3="3.52964"
                           yFract="0.39348334"
                           z3="7.69792"
                           zFract="0.34691374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81175"
                           xFract="0.39345322"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.69795"
                           zFract="0.34691527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07638"
                           xFract="0.39206084"
                           y3="3.51712"
                           yFract="0.39208761"
                           z3="7.84286"
                           zFract="0.34638019"/>
                     <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="3.63908"
                           xFract="0.06875343"
                           y3="5.09654"
                           yFract="0.56816094"
                           z3="5.66476"
                           zFract="0.24807872"/>
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                           id="a26"
                           x3="4.92414"
                           xFract="0.06832024"
                           y3="7.34128"
                           yFract="0.81840397"
                           z3="5.83273"
                           zFract="0.24854142"/>
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                           id="a27"
                           x3="6.23874"
                           xFract="0.3196513"
                           y3="5.10369"
                           yFract="0.56895802"
                           z3="5.84991"
                           zFract="0.24929518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.3194142"
                           y3="7.32824"
                           yFract="0.81695027"
                           z3="6.00592"
                           zFract="0.2492553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79194"
                           xFract="0.14240462"
                           y3="5.77705"
                           yFract="0.64402402"
                           z3="7.85193"
                           zFract="0.34673977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08129"
                           xFract="0.14210347"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.01029"
                           zFract="0.34672848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36082"
                           xFract="0.38990956"
                           y3="5.79172"
                           yFract="0.64565942"
                           z3="8.05676"
                           zFract="0.34896039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68084"
                           xFract="0.39202613"
                           y3="8.0514"
                           yFract="0.89756796"
                           z3="8.1629"
                           zFract="0.346382"/>
                     <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"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
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                           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"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.568146"
                           y3="0.61691"
                           yFract="0.06877296"
                           z3="5.66472"
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                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.85003"
                           zFract="0.2493008"/>
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                           xFract="0.81837253"
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                           yFract="0.06834265"
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                           zFract="0.24854169"/>
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                           y3="2.86545"
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                           z3="6.00607"
                           zFract="0.24926236"/>
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                           zFract="0.34897238"/>
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                           xFract="0.89479317"
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                           yFract="0.14210991"
                           z3="8.0103"
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a65" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I">
                     <atomArray count="64 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06109"
                           xFract="0.0684509"
                           y3="0.61441"
                           yFract="0.06849427"
                           z3="5.34818"
                           zFract="0.24807658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34812"
                           xFract="0.06832198"
                           y3="2.8571"
                           yFract="0.31850876"
                           z3="5.50883"
                           zFract="0.24819188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64687"
                           xFract="0.31847408"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.50878"
                           zFract="0.24818961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93779"
                           xFract="0.3185968"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.6674"
                           zFract="0.24819423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22458"
                           xFract="0.14352113"
                           y3="1.28787"
                           yFract="0.14357141"
                           z3="7.53971"
                           zFract="0.3469243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51589"
                           xFract="0.14385702"
                           y3="3.52964"
                           yFract="0.39348334"
                           z3="7.69792"
                           zFract="0.34691374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81175"
                           xFract="0.39345322"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.69795"
                           zFract="0.34691527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07638"
                           xFract="0.39206084"
                           y3="3.51712"
                           yFract="0.39208761"
                           z3="7.84286"
                           zFract="0.34638019"/>
                     <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="3.63908"
                           xFract="0.06875343"
                           y3="5.09654"
                           yFract="0.56816094"
                           z3="5.66476"
                           zFract="0.24807872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92414"
                           xFract="0.06832024"
                           y3="7.34128"
                           yFract="0.81840397"
                           z3="5.83273"
                           zFract="0.24854142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23874"
                           xFract="0.3196513"
                           y3="5.10369"
                           yFract="0.56895802"
                           z3="5.84991"
                           zFract="0.24929518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.3194142"
                           y3="7.32824"
                           yFract="0.81695027"
                           z3="6.00592"
                           zFract="0.2492553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79194"
                           xFract="0.14240462"
                           y3="5.77705"
                           yFract="0.64402402"
                           z3="7.85193"
                           zFract="0.34673977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08129"
                           xFract="0.14210347"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.01029"
                           zFract="0.34672848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36082"
                           xFract="0.38990956"
                           y3="5.79172"
                           yFract="0.64565942"
                           z3="8.05676"
                           zFract="0.34896039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68084"
                           xFract="0.39202613"
                           y3="8.0514"
                           yFract="0.89756796"
                           z3="8.1629"
                           zFract="0.346382"/>
                     <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="6.2319"
                           xFract="0.568146"
                           y3="0.61691"
                           yFract="0.06877296"
                           z3="5.66472"
                           zFract="0.2480767"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53297"
                           xFract="0.56892889"
                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.85003"
                           zFract="0.2493008"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81829"
                           xFract="0.81837253"
                           y3="0.61305"
                           yFract="0.06834265"
                           z3="5.83273"
                           zFract="0.24854169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09726"
                           xFract="0.81692529"
                           y3="2.86545"
                           yFract="0.31943961"
                           z3="6.00607"
                           zFract="0.24926236"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39623"
                           xFract="0.64399712"
                           y3="1.27777"
                           yFract="0.14244546"
                           z3="7.85189"
                           zFract="0.34673747"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68843"
                           xFract="0.64559298"
                           y3="3.4984"
                           yFract="0.39000071"
                           z3="8.05703"
                           zFract="0.34897238"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9890"
                           xFract="0.89479317"
                           y3="1.27476"
                           yFract="0.14210991"
                           z3="8.0103"
                           zFract="0.34673"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30542"
                           xFract="0.89754854"
                           y3="3.51667"
                           yFract="0.39203745"
                           z3="8.16304"
                           zFract="0.34638884"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                  <formula concise="Cu64I">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.31850876"
                           z3="5.50883"
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                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.50878"
                           zFract="0.24818961"/>
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                           yFract="0.31861801"
                           z3="5.6674"
                           zFract="0.24819423"/>
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                           z3="7.69792"
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                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.69795"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a65" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I">
                     <atomArray count="64 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06109"
                           xFract="0.0684509"
                           y3="0.61441"
                           yFract="0.06849427"
                           z3="5.34818"
                           zFract="0.24807658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34812"
                           xFract="0.06832198"
                           y3="2.8571"
                           yFract="0.31850876"
                           z3="5.50883"
                           zFract="0.24819188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64687"
                           xFract="0.31847408"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.50878"
                           zFract="0.24818961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93779"
                           xFract="0.3185968"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.6674"
                           zFract="0.24819423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22458"
                           xFract="0.14352113"
                           y3="1.28787"
                           yFract="0.14357141"
                           z3="7.53971"
                           zFract="0.3469243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51589"
                           xFract="0.14385702"
                           y3="3.52964"
                           yFract="0.39348334"
                           z3="7.69792"
                           zFract="0.34691374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81175"
                           xFract="0.39345322"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.69795"
                           zFract="0.34691527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07638"
                           xFract="0.39206084"
                           y3="3.51712"
                           yFract="0.39208761"
                           z3="7.84286"
                           zFract="0.34638019"/>
                     <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="3.63908"
                           xFract="0.06875343"
                           y3="5.09654"
                           yFract="0.56816094"
                           z3="5.66476"
                           zFract="0.24807872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92414"
                           xFract="0.06832024"
                           y3="7.34128"
                           yFract="0.81840397"
                           z3="5.83273"
                           zFract="0.24854142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23874"
                           xFract="0.3196513"
                           y3="5.10369"
                           yFract="0.56895802"
                           z3="5.84991"
                           zFract="0.24929518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.3194142"
                           y3="7.32824"
                           yFract="0.81695027"
                           z3="6.00592"
                           zFract="0.2492553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79194"
                           xFract="0.14240462"
                           y3="5.77705"
                           yFract="0.64402402"
                           z3="7.85193"
                           zFract="0.34673977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08129"
                           xFract="0.14210347"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.01029"
                           zFract="0.34672848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36082"
                           xFract="0.38990956"
                           y3="5.79172"
                           yFract="0.64565942"
                           z3="8.05676"
                           zFract="0.34896039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68084"
                           xFract="0.39202613"
                           y3="8.0514"
                           yFract="0.89756796"
                           z3="8.1629"
                           zFract="0.346382"/>
                     <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="6.2319"
                           xFract="0.568146"
                           y3="0.61691"
                           yFract="0.06877296"
                           z3="5.66472"
                           zFract="0.2480767"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53297"
                           xFract="0.56892889"
                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.85003"
                           zFract="0.2493008"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81829"
                           xFract="0.81837253"
                           y3="0.61305"
                           yFract="0.06834265"
                           z3="5.83273"
                           zFract="0.24854169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09726"
                           xFract="0.81692529"
                           y3="2.86545"
                           yFract="0.31943961"
                           z3="6.00607"
                           zFract="0.24926236"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39623"
                           xFract="0.64399712"
                           y3="1.27777"
                           yFract="0.14244546"
                           z3="7.85189"
                           zFract="0.34673747"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68843"
                           xFract="0.64559298"
                           y3="3.4984"
                           yFract="0.39000071"
                           z3="8.05703"
                           zFract="0.34897238"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9890"
                           xFract="0.89479317"
                           y3="1.27476"
                           yFract="0.14210991"
                           z3="8.0103"
                           zFract="0.34673"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30542"
                           xFract="0.89754854"
                           y3="3.51667"
                           yFract="0.39203745"
                           z3="8.16304"
                           zFract="0.34638884"/>
                     <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="8.81071"
                           xFract="0.56848559"
                           y3="5.0998"
                           yFract="0.56852437"
                           z3="6.00899"
                           zFract="0.24938078"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09466"
                           xFract="0.5688075"
                           y3="7.32901"
                           yFract="0.81703611"
                           z3="6.1625"
                           zFract="0.24919083"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38331"
                           xFract="0.81701594"
                           y3="5.10248"
                           yFract="0.56882313"
                           z3="6.16258"
                           zFract="0.24919474"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68352"
                           xFract="0.81837874"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="6.30748"
                           zFract="0.24853595"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01102"
                           xFract="0.64593275"
                           y3="5.79455"
                           yFract="0.64597491"
                           z3="8.21474"
                           zFract="0.34875717"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2774"
                           xFract="0.64410758"
                           y3="8.03184"
                           yFract="0.89538741"
                           z3="8.3282"
                           zFract="0.34671609"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58189"
                           xFract="0.89536152"
                           y3="5.77804"
                           yFract="0.64413438"
                           z3="8.3281"
                           zFract="0.34671135"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85094"
                           xFract="0.89370892"
                           y3="8.01687"
                           yFract="0.89371856"
                           z3="8.49487"
                           zFract="0.34717353"/>
                     <atom elementType="I"
                           id="a65"
                           x3="8.56283"
                           xFract="0.55242924"
                           y3="4.95745"
                           yFract="0.55265522"
                           z3="10.33478"
                           zFract="0.45429301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a21 a26" order="S"/>
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                     <bond atomRefs2="a23 a53" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a65" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I">
                     <atomArray count="64 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
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                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="3">f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.06042673</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.09992273</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-87.07359206</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4458</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5625964E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <bond atomRefs2="a32 a62" order="S"/>
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                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
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                  <bond atomRefs2="a40 a55" order="S"/>
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                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
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                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a44 a48" order="S"/>
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                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" 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 a65" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Cu64I">
                  <atomArray count="64 1" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
