<?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">2025-07-31T14:54:24.000</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="1.06348785"
                        xFract="0.0687031"
                        y3="0.61404235"
                        yFract="0.06845328"
                        z3="5.34778061"
                        zFract="0.24805144"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35066025"
                        xFract="0.06894081"
                        y3="2.85037799"
                        yFract="0.31775939"
                        z3="5.50632003"
                        zFract="0.24807743"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64404067"
                        xFract="0.31807969"
                        y3="0.61532707"
                        yFract="0.0685965"
                        z3="5.50571182"
                        zFract="0.24804947"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95199776"
                        xFract="0.31966204"
                        y3="2.86362901"
                        yFract="0.31923661"
                        z3="5.69835735"
                        zFract="0.24960359"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22455225"
                        xFract="0.14369732"
                        y3="1.28464888"
                        yFract="0.14321232"
                        z3="7.54193143"
                        zFract="0.3470345"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50023325"
                        xFract="0.14258602"
                        y3="3.525274"
                        yFract="0.39299662"
                        z3="7.6951918"
                        zFract="0.34683758"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80358304"
                        xFract="0.39357405"
                        y3="1.27427767"
                        yFract="0.14205614"
                        z3="7.69492158"
                        zFract="0.34682342"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06578955"
                        xFract="0.39152047"
                        y3="3.50841587"
                        yFract="0.39111728"
                        z3="7.8995473"
                        zFract="0.34909807"/>
                  <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="3.63828279"
                        xFract="0.06883567"
                        y3="5.09367122"
                        yFract="0.56784113"
                        z3="5.67259013"
                        zFract="0.248455"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92716416"
                        xFract="0.06873115"
                        y3="7.33914457"
                        yFract="0.81816591"
                        z3="5.83002205"
                        zFract="0.24840858"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23266139"
                        xFract="0.31971028"
                        y3="5.09204662"
                        yFract="0.56766002"
                        z3="5.84807452"
                        zFract="0.24924562"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5107898"
                        xFract="0.31942822"
                        y3="7.32199912"
                        yFract="0.81625454"
                        z3="6.01147236"
                        zFract="0.24953744"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77814625"
                        xFract="0.14061446"
                        y3="5.78527591"
                        yFract="0.64494104"
                        z3="7.83725614"
                        zFract="0.34607397"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08264441"
                        xFract="0.14217753"
                        y3="8.027904"
                        yFract="0.89494863"
                        z3="8.01084431"
                        zFract="0.346749"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38884059"
                        xFract="0.39137263"
                        y3="5.81414941"
                        yFract="0.64815985"
                        z3="8.06001124"
                        zFract="0.34899537"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68449007"
                        xFract="0.39349189"
                        y3="8.03135853"
                        yFract="0.89533374"
                        z3="8.17064838"
                        zFract="0.34677027"/>
                  <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="6.23098511"
                        xFract="0.56825177"
                        y3="0.61341273"
                        yFract="0.06838309"
                        z3="5.67244968"
                        zFract="0.24844963"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52210252"
                        xFract="0.5680615"
                        y3="2.86432259"
                        yFract="0.31931393"
                        z3="5.84880142"
                        zFract="0.24927974"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81990029"
                        xFract="0.81852257"
                        y3="0.61315116"
                        yFract="0.06835393"
                        z3="5.83031551"
                        zFract="0.24842303"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09179885"
                        xFract="0.81654482"
                        y3="2.86279505"
                        yFract="0.31914364"
                        z3="6.01167364"
                        zFract="0.24954676"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39911407"
                        xFract="0.6454284"
                        y3="1.25701606"
                        yFract="0.14013182"
                        z3="7.8380462"
                        zFract="0.34611108"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.72405608"
                        xFract="0.64852737"
                        y3="3.50757294"
                        yFract="0.39102331"
                        z3="8.06026009"
                        zFract="0.34900656"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99276603"
                        xFract="0.89531211"
                        y3="1.27197061"
                        yFract="0.14179895"
                        z3="8.01172977"
                        zFract="0.3467912"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2919885"
                        xFract="0.89576623"
                        y3="3.52538505"
                        yFract="0.393009"
                        z3="8.1717677"
                        zFract="0.34682455"/>
                  <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="8.80116862"
                        xFract="0.56798867"
                        y3="5.09213955"
                        yFract="0.56767038"
                        z3="6.00525603"
                        zFract="0.24924505"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09504726"
                        xFract="0.56823615"
                        y3="7.33997297"
                        yFract="0.81825826"
                        z3="6.14709675"
                        zFract="0.24844515"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39497108"
                        xFract="0.81861521"
                        y3="5.09397926"
                        yFract="0.56787547"
                        z3="6.1473525"
                        zFract="0.24845732"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68203554"
                        xFract="0.81844391"
                        y3="7.33749243"
                        yFract="0.81798173"
                        z3="6.30955803"
                        zFract="0.24864449"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.00569284"
                        xFract="0.64574827"
                        y3="5.78859903"
                        yFract="0.6453115"
                        z3="8.15879972"
                        zFract="0.34614492"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26330702"
                        xFract="0.64378657"
                        y3="8.01308866"
                        yFract="0.89329702"
                        z3="8.33979459"
                        zFract="0.34733475"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56182442"
                        xFract="0.89392446"
                        y3="5.76898973"
                        yFract="0.64312546"
                        z3="8.34051219"
                        zFract="0.34736959"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84726054"
                        xFract="0.89364549"
                        y3="8.01160732"
                        yFract="0.89313188"
                        z3="8.49593475"
                        zFract="0.34724314"/>
                  <atom elementType="I"
                        id="a65"
                        x3="7.26008726"
                        xFract="0.46849747"
                        y3="4.20116678"
                        yFract="0.46834497"
                        z3="10.243261"
                        zFract="0.45500008"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <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 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
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                  <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 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" 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="5.69835735"
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                        yFract="0.14321232"
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                        z3="7.89954739"
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                        y3="8.2385734"
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                        yFract="0.393009"
                        z3="8.17176763"
                        zFract="0.34682455"/>
                  <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="8.80116856"
                        xFract="0.56798867"
                        y3="5.09213951"
                        yFract="0.56767038"
                        z3="6.00525608"
                        zFract="0.24924505"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09504719"
                        xFract="0.56823615"
                        y3="7.33997294"
                        yFract="0.81825826"
                        z3="6.14709683"
                        zFract="0.24844515"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39497104"
                        xFract="0.81861521"
                        y3="5.09397924"
                        yFract="0.56787547"
                        z3="6.14735248"
                        zFract="0.24845732"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68203557"
                        xFract="0.81844392"
                        y3="7.3374924"
                        yFract="0.81798173"
                        z3="6.30955794"
                        zFract="0.24864449"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.00569283"
                        xFract="0.64574827"
                        y3="5.78859906"
                        yFract="0.6453115"
                        z3="8.15879981"
                        zFract="0.34614492"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26330701"
                        xFract="0.64378657"
                        y3="8.01308867"
                        yFract="0.89329702"
                        z3="8.33979465"
                        zFract="0.34733475"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56182449"
                        xFract="0.89392446"
                        y3="5.76898977"
                        yFract="0.64312547"
                        z3="8.34051211"
                        zFract="0.34736959"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84726054"
                        xFract="0.89364549"
                        y3="8.01160732"
                        yFract="0.89313188"
                        z3="8.49593469"
                        zFract="0.34724314"/>
                  <atom elementType="I"
                        id="a65"
                        x3="7.26008726"
                        xFract="0.46849747"
                        y3="4.20116676"
                        yFract="0.46834497"
                        z3="10.24326102"
                        zFract="0.45500008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" 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 a57" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" 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 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a65" 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 a19" order="S"/>
                  <bond atomRefs2="a18 a22" 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 a27" order="S"/>
                  <bond atomRefs2="a21 a28" 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 a57" order="S"/>
                  <bond atomRefs2="a23 a38" 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 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" 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 a31" order="S"/>
                  <bond atomRefs2="a28 a30" 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 a57" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a61" 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 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" 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 a57" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a57" 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="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 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 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 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"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.34778"
                           zFract="0.24805141"/>
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                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
                           zFract="0.24807743"/>
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                           xFract="0.31807946"
                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
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                           z3="5.69836"
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                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
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                           x3="3.50023"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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="1.06349"
                           xFract="0.06870344"
                           y3="0.61404"
                           yFract="0.06845302"
                           z3="5.34778"
                           zFract="0.24805141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35066"
                           xFract="0.06894067"
                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
                           zFract="0.24807743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64404"
                           xFract="0.31807946"
                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9520"
                           xFract="0.3196622"
                           y3="2.86363"
                           yFract="0.31923672"
                           z3="5.69836"
                           zFract="0.24960371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.14369704"
                           y3="1.28465"
                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50023"
                           xFract="0.14258593"
                           y3="3.52527"
                           yFract="0.39299617"
                           z3="7.69519"
                           zFract="0.34683751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80358"
                           xFract="0.39357363"
                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
                           zFract="0.34682335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06579"
                           xFract="0.39152028"
                           y3="3.50842"
                           yFract="0.39111774"
                           z3="7.89955"
                           zFract="0.34909819"/>
                     <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="3.63828"
                           xFract="0.06883547"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.67259"
                           zFract="0.248455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92716"
                           xFract="0.068731"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.83002"
                           zFract="0.2484085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23266"
                           xFract="0.31970996"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84807"
                           zFract="0.24924541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51079"
                           xFract="0.31942819"
                           y3="7.3220"
                           yFract="0.81625464"
                           z3="6.01147"
                           zFract="0.24953733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77815"
                           xFract="0.1406146"
                           y3="5.78528"
                           yFract="0.6449415"
                           z3="7.83726"
                           zFract="0.34607413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08264"
                           xFract="0.14217733"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.01084"
                           zFract="0.34674882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38884"
                           xFract="0.39137254"
                           y3="5.81415"
                           yFract="0.64815992"
                           z3="8.06001"
                           zFract="0.34899531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68449"
                           xFract="0.3934918"
                           y3="8.03136"
                           yFract="0.8953339"
                           z3="8.17065"
                           zFract="0.34677034"/>
                     <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="6.23099"
                           xFract="0.56825239"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67245"
                           zFract="0.24844964"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5221"
                           xFract="0.5680614"
                           y3="2.86432"
                           yFract="0.31931364"
                           z3="5.8488"
                           zFract="0.24927968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8199"
                           xFract="0.81852261"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.83032"
                           zFract="0.24842324"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0918"
                           xFract="0.81654466"
                           y3="2.8628"
                           yFract="0.31914419"
                           z3="6.01167"
                           zFract="0.24954658"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39911"
                           xFract="0.64542779"
                           y3="1.25702"
                           yFract="0.14013226"
                           z3="7.83805"
                           zFract="0.34611126"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72406"
                           xFract="0.64852791"
                           y3="3.50757"
                           yFract="0.39102298"
                           z3="8.06026"
                           zFract="0.34900655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99277"
                           xFract="0.89531253"
                           y3="1.27197"
                           yFract="0.14179888"
                           z3="8.01173"
                           zFract="0.3467912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29199"
                           xFract="0.8957661"
                           y3="3.52539"
                           yFract="0.39300955"
                           z3="8.17177"
                           zFract="0.34682465"/>
                     <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="8.80117"
                           xFract="0.56798878"
                           y3="5.09214"
                           yFract="0.56767043"
                           z3="6.00526"
                           zFract="0.24924523"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09505"
                           xFract="0.56823658"
                           y3="7.33997"
                           yFract="0.81825793"
                           z3="6.1471"
                           zFract="0.2484453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39497"
                           xFract="0.81861506"
                           y3="5.09398"
                           yFract="0.56787555"
                           z3="6.14735"
                           zFract="0.2484572"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68204"
                           xFract="0.81844448"
                           y3="7.33749"
                           yFract="0.81798146"
                           z3="6.30956"
                           zFract="0.24864457"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00569"
                           xFract="0.64574794"
                           y3="5.7886"
                           yFract="0.64531161"
                           z3="8.1588"
                           zFract="0.34614494"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26331"
                           xFract="0.64378678"
                           y3="8.01309"
                           yFract="0.89329717"
                           z3="8.33979"
                           zFract="0.34733452"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56182"
                           xFract="0.89392402"
                           y3="5.76899"
                           yFract="0.64312549"
                           z3="8.34051"
                           zFract="0.3473695"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84726"
                           xFract="0.89364529"
                           y3="8.01161"
                           yFract="0.89313218"
                           z3="8.49593"
                           zFract="0.34724291"/>
                     <atom elementType="I"
                           id="a65"
                           x3="7.28009"
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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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06870344"
                           y3="0.61404"
                           yFract="0.06845302"
                           z3="5.34778"
                           zFract="0.24805141"/>
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                           x3="2.35066"
                           xFract="0.06894067"
                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
                           zFract="0.24807743"/>
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                           x3="3.64404"
                           xFract="0.31807946"
                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
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                           x3="4.9520"
                           xFract="0.3196622"
                           y3="2.86363"
                           yFract="0.31923672"
                           z3="5.69836"
                           zFract="0.24960371"/>
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                           x3="2.22455"
                           xFract="0.14369704"
                           y3="1.28465"
                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
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                           x3="3.50023"
                           xFract="0.14258593"
                           y3="3.52527"
                           yFract="0.39299617"
                           z3="7.69519"
                           zFract="0.34683751"/>
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                           id="a15"
                           x3="4.80358"
                           xFract="0.39357363"
                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
                           zFract="0.34682335"/>
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                           id="a16"
                           x3="6.06579"
                           xFract="0.39152028"
                           y3="3.50842"
                           yFract="0.39111774"
                           z3="7.89955"
                           zFract="0.34909819"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06883547"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.67259"
                           zFract="0.248455"/>
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                           xFract="0.068731"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.83002"
                           zFract="0.2484085"/>
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                           x3="6.23266"
                           xFract="0.31970996"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84807"
                           zFract="0.24924541"/>
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                           x3="7.51079"
                           xFract="0.31942819"
                           y3="7.3220"
                           yFract="0.81625464"
                           z3="6.01147"
                           zFract="0.24953733"/>
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                           x3="4.77815"
                           xFract="0.1406146"
                           y3="5.78528"
                           yFract="0.6449415"
                           z3="7.83726"
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                           xFract="0.14217733"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.01084"
                           zFract="0.34674882"/>
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                           x3="7.38884"
                           xFract="0.39137254"
                           y3="5.81415"
                           yFract="0.64815992"
                           z3="8.06001"
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                           xFract="0.3934918"
                           y3="8.03136"
                           yFract="0.8953339"
                           z3="8.17065"
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                           yFract="0.16843362"
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                           z3="1.90692"
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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"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06349"
                           xFract="0.06870344"
                           y3="0.61404"
                           yFract="0.06845302"
                           z3="5.34778"
                           zFract="0.24805141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35066"
                           xFract="0.06894067"
                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
                           zFract="0.24807743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64404"
                           xFract="0.31807946"
                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
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                           id="a12"
                           x3="4.9520"
                           xFract="0.3196622"
                           y3="2.86363"
                           yFract="0.31923672"
                           z3="5.69836"
                           zFract="0.24960371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.14369704"
                           y3="1.28465"
                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50023"
                           xFract="0.14258593"
                           y3="3.52527"
                           yFract="0.39299617"
                           z3="7.69519"
                           zFract="0.34683751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80358"
                           xFract="0.39357363"
                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
                           zFract="0.34682335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06579"
                           xFract="0.39152028"
                           y3="3.50842"
                           yFract="0.39111774"
                           z3="7.89955"
                           zFract="0.34909819"/>
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                           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"/>
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                           id="a25"
                           x3="3.63828"
                           xFract="0.06883547"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.67259"
                           zFract="0.248455"/>
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                           id="a26"
                           x3="4.92716"
                           xFract="0.068731"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.83002"
                           zFract="0.2484085"/>
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                           id="a27"
                           x3="6.23266"
                           xFract="0.31970996"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84807"
                           zFract="0.24924541"/>
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                           id="a28"
                           x3="7.51079"
                           xFract="0.31942819"
                           y3="7.3220"
                           yFract="0.81625464"
                           z3="6.01147"
                           zFract="0.24953733"/>
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                           id="a29"
                           x3="4.77815"
                           xFract="0.1406146"
                           y3="5.78528"
                           yFract="0.6449415"
                           z3="7.83726"
                           zFract="0.34607413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08264"
                           xFract="0.14217733"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.01084"
                           zFract="0.34674882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38884"
                           xFract="0.39137254"
                           y3="5.81415"
                           yFract="0.64815992"
                           z3="8.06001"
                           zFract="0.34899531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68449"
                           xFract="0.3934918"
                           y3="8.03136"
                           yFract="0.8953339"
                           z3="8.17065"
                           zFract="0.34677034"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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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"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.61341"
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                           z3="5.67245"
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                           y3="2.86432"
                           yFract="0.31931364"
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                           zFract="0.24927968"/>
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                           yFract="0.0683538"
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                           zFract="0.24842324"/>
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                           yFract="0.14013226"
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                           zFract="0.34611126"/>
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                           yFract="0.39102298"
                           z3="8.06026"
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                           z3="8.01173"
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                     <bond atomRefs2="a38 a59" order="S"/>
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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"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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="1.06349"
                           xFract="0.06870344"
                           y3="0.61404"
                           yFract="0.06845302"
                           z3="5.34778"
                           zFract="0.24805141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35066"
                           xFract="0.06894067"
                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
                           zFract="0.24807743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64404"
                           xFract="0.31807946"
                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9520"
                           xFract="0.3196622"
                           y3="2.86363"
                           yFract="0.31923672"
                           z3="5.69836"
                           zFract="0.24960371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.14369704"
                           y3="1.28465"
                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50023"
                           xFract="0.14258593"
                           y3="3.52527"
                           yFract="0.39299617"
                           z3="7.69519"
                           zFract="0.34683751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80358"
                           xFract="0.39357363"
                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
                           zFract="0.34682335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06579"
                           xFract="0.39152028"
                           y3="3.50842"
                           yFract="0.39111774"
                           z3="7.89955"
                           zFract="0.34909819"/>
                     <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="3.63828"
                           xFract="0.06883547"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.67259"
                           zFract="0.248455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92716"
                           xFract="0.068731"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.83002"
                           zFract="0.2484085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23266"
                           xFract="0.31970996"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84807"
                           zFract="0.24924541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51079"
                           xFract="0.31942819"
                           y3="7.3220"
                           yFract="0.81625464"
                           z3="6.01147"
                           zFract="0.24953733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77815"
                           xFract="0.1406146"
                           y3="5.78528"
                           yFract="0.6449415"
                           z3="7.83726"
                           zFract="0.34607413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08264"
                           xFract="0.14217733"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.01084"
                           zFract="0.34674882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38884"
                           xFract="0.39137254"
                           y3="5.81415"
                           yFract="0.64815992"
                           z3="8.06001"
                           zFract="0.34899531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68449"
                           xFract="0.3934918"
                           y3="8.03136"
                           yFract="0.8953339"
                           z3="8.17065"
                           zFract="0.34677034"/>
                     <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="6.23099"
                           xFract="0.56825239"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67245"
                           zFract="0.24844964"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5221"
                           xFract="0.5680614"
                           y3="2.86432"
                           yFract="0.31931364"
                           z3="5.8488"
                           zFract="0.24927968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8199"
                           xFract="0.81852261"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.83032"
                           zFract="0.24842324"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0918"
                           xFract="0.81654466"
                           y3="2.8628"
                           yFract="0.31914419"
                           z3="6.01167"
                           zFract="0.24954658"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39911"
                           xFract="0.64542779"
                           y3="1.25702"
                           yFract="0.14013226"
                           z3="7.83805"
                           zFract="0.34611126"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72406"
                           xFract="0.64852791"
                           y3="3.50757"
                           yFract="0.39102298"
                           z3="8.06026"
                           zFract="0.34900655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99277"
                           xFract="0.89531253"
                           y3="1.27197"
                           yFract="0.14179888"
                           z3="8.01173"
                           zFract="0.3467912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29199"
                           xFract="0.8957661"
                           y3="3.52539"
                           yFract="0.39300955"
                           z3="8.17177"
                           zFract="0.34682465"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
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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>
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.31775961"
                           z3="5.50632"
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                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
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                           yFract="0.31923672"
                           z3="5.69836"
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                           yFract="0.39299617"
                           z3="7.69519"
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                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
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                           xFract="0.39152028"
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                     <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 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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="1.06349"
                           xFract="0.06870344"
                           y3="0.61404"
                           yFract="0.06845302"
                           z3="5.34778"
                           zFract="0.24805141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35066"
                           xFract="0.06894067"
                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
                           zFract="0.24807743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64404"
                           xFract="0.31807946"
                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9520"
                           xFract="0.3196622"
                           y3="2.86363"
                           yFract="0.31923672"
                           z3="5.69836"
                           zFract="0.24960371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.14369704"
                           y3="1.28465"
                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50023"
                           xFract="0.14258593"
                           y3="3.52527"
                           yFract="0.39299617"
                           z3="7.69519"
                           zFract="0.34683751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80358"
                           xFract="0.39357363"
                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
                           zFract="0.34682335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06579"
                           xFract="0.39152028"
                           y3="3.50842"
                           yFract="0.39111774"
                           z3="7.89955"
                           zFract="0.34909819"/>
                     <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="3.63828"
                           xFract="0.06883547"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.67259"
                           zFract="0.248455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92716"
                           xFract="0.068731"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.83002"
                           zFract="0.2484085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23266"
                           xFract="0.31970996"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84807"
                           zFract="0.24924541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51079"
                           xFract="0.31942819"
                           y3="7.3220"
                           yFract="0.81625464"
                           z3="6.01147"
                           zFract="0.24953733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77815"
                           xFract="0.1406146"
                           y3="5.78528"
                           yFract="0.6449415"
                           z3="7.83726"
                           zFract="0.34607413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08264"
                           xFract="0.14217733"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.01084"
                           zFract="0.34674882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38884"
                           xFract="0.39137254"
                           y3="5.81415"
                           yFract="0.64815992"
                           z3="8.06001"
                           zFract="0.34899531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68449"
                           xFract="0.3934918"
                           y3="8.03136"
                           yFract="0.8953339"
                           z3="8.17065"
                           zFract="0.34677034"/>
                     <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="6.23099"
                           xFract="0.56825239"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67245"
                           zFract="0.24844964"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5221"
                           xFract="0.5680614"
                           y3="2.86432"
                           yFract="0.31931364"
                           z3="5.8488"
                           zFract="0.24927968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8199"
                           xFract="0.81852261"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.83032"
                           zFract="0.24842324"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0918"
                           xFract="0.81654466"
                           y3="2.8628"
                           yFract="0.31914419"
                           z3="6.01167"
                           zFract="0.24954658"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39911"
                           xFract="0.64542779"
                           y3="1.25702"
                           yFract="0.14013226"
                           z3="7.83805"
                           zFract="0.34611126"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72406"
                           xFract="0.64852791"
                           y3="3.50757"
                           yFract="0.39102298"
                           z3="8.06026"
                           zFract="0.34900655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99277"
                           xFract="0.89531253"
                           y3="1.27197"
                           yFract="0.14179888"
                           z3="8.01173"
                           zFract="0.3467912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29199"
                           xFract="0.8957661"
                           y3="3.52539"
                           yFract="0.39300955"
                           z3="8.17177"
                           zFract="0.34682465"/>
                     <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="8.80117"
                           xFract="0.56798878"
                           y3="5.09214"
                           yFract="0.56767043"
                           z3="6.00526"
                           zFract="0.24924523"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09505"
                           xFract="0.56823658"
                           y3="7.33997"
                           yFract="0.81825793"
                           z3="6.1471"
                           zFract="0.2484453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39497"
                           xFract="0.81861506"
                           y3="5.09398"
                           yFract="0.56787555"
                           z3="6.14735"
                           zFract="0.2484572"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68204"
                           xFract="0.81844448"
                           y3="7.33749"
                           yFract="0.81798146"
                           z3="6.30956"
                           zFract="0.24864457"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00569"
                           xFract="0.64574794"
                           y3="5.7886"
                           yFract="0.64531161"
                           z3="8.1588"
                           zFract="0.34614494"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26331"
                           xFract="0.64378678"
                           y3="8.01309"
                           yFract="0.89329717"
                           z3="8.33979"
                           zFract="0.34733452"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56182"
                           xFract="0.89392402"
                           y3="5.76899"
                           yFract="0.64312549"
                           z3="8.34051"
                           zFract="0.3473695"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84726"
                           xFract="0.89364529"
                           y3="8.01161"
                           yFract="0.89313218"
                           z3="8.49593"
                           zFract="0.34724291"/>
                     <atom elementType="I"
                           id="a65"
                           x3="7.26009"
                           xFract="0.46849756"
                           y3="4.20117"
                           yFract="0.46834533"
                           z3="10.22326"
                           zFract="0.45405703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <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>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        <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">
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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">-87.06009300</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.09796109</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-87.07271569</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4414</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2973359E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
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                  <bond atomRefs2="a38 a59" order="S"/>
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                  <bond atomRefs2="a39 a40" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
                  <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"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
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                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
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                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 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 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 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>
