<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-20T10:30:20.000</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="1.07769588"
                        xFract="0.06967963"
                        y3="0.62118939"
                        yFract="0.06925003"
                        z3="5.3847422"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3578852"
                        xFract="0.06972337"
                        y3="2.84886238"
                        yFract="0.31759043"
                        z3="5.53171148"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64681575"
                        xFract="0.31794536"
                        y3="0.62257673"
                        yFract="0.06940469"
                        z3="5.53218321"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92816378"
                        xFract="0.31807888"
                        y3="2.85064997"
                        yFract="0.31778971"
                        z3="5.68002931"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18149028"
                        xFract="0.14092329"
                        y3="1.25964425"
                        yFract="0.14042481"
                        z3="7.59456377"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52210567"
                        xFract="0.14294124"
                        y3="3.55695115"
                        yFract="0.39652798"
                        z3="7.74137539"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83937598"
                        xFract="0.39673678"
                        y3="1.27962922"
                        yFract="0.14265273"
                        z3="7.74191199"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13105689"
                        xFract="0.39576325"
                        y3="3.54562487"
                        yFract="0.39526533"
                        z3="7.83658669"
                        zFract="0.34587903"/>
                  <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="3.61607189"
                        xFract="0.06716578"
                        y3="5.08507934"
                        yFract="0.56688331"
                        z3="5.7170497"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92070442"
                        xFract="0.06813919"
                        y3="7.33855989"
                        yFract="0.81810073"
                        z3="5.81817813"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22011476"
                        xFract="0.31840457"
                        y3="5.09371948"
                        yFract="0.56784651"
                        z3="5.81836738"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50782529"
                        xFract="0.3183095"
                        y3="7.33698454"
                        yFract="0.81792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82331945"
                        xFract="0.14511039"
                        y3="5.78294778"
                        yFract="0.6446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08033104"
                        xFract="0.14354048"
                        y3="7.99933316"
                        yFract="0.89176356"
                        z3="8.01482649"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37163523"
                        xFract="0.39228494"
                        y3="5.76777076"
                        yFract="0.64298957"
                        z3="8.01460334"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64707537"
                        xFract="0.39185041"
                        y3="7.99578937"
                        yFract="0.8913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
                  <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="6.21202189"
                        xFract="0.56716578"
                        y3="0.59995934"
                        yFract="0.06688331"
                        z3="5.7170497"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51665442"
                        xFract="0.56813919"
                        y3="2.85343989"
                        yFract="0.31810073"
                        z3="5.81817813"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81606476"
                        xFract="0.81840457"
                        y3="0.60859948"
                        yFract="0.06784651"
                        z3="5.81836738"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10377529"
                        xFract="0.8183095"
                        y3="2.85186454"
                        yFract="0.31792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41926945"
                        xFract="0.64511039"
                        y3="1.29782778"
                        yFract="0.1446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67628104"
                        xFract="0.64354048"
                        y3="3.51421316"
                        yFract="0.39176356"
                        z3="8.01482649"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96758523"
                        xFract="0.89228494"
                        y3="1.28265076"
                        yFract="0.14298957"
                        z3="8.01460334"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24302537"
                        xFract="0.89185041"
                        y3="3.51066937"
                        yFract="0.3913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
                  <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="8.82680188"
                        xFract="0.56967963"
                        y3="5.10630939"
                        yFract="0.56925003"
                        z3="6.0178502"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.1069912"
                        xFract="0.56972337"
                        y3="7.33398238"
                        yFract="0.81759043"
                        z3="6.16481948"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39592175"
                        xFract="0.81794536"
                        y3="5.10769673"
                        yFract="0.56940469"
                        z3="6.16529121"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67726978"
                        xFract="0.81807888"
                        y3="7.33576997"
                        yFract="0.81778971"
                        z3="6.31313731"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93059628"
                        xFract="0.64092329"
                        y3="5.74476425"
                        yFract="0.64042481"
                        z3="8.22767177"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27121167"
                        xFract="0.64294124"
                        y3="8.04207115"
                        yFract="0.89652798"
                        z3="8.37448339"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58848198"
                        xFract="0.89673678"
                        y3="5.76474922"
                        yFract="0.64265273"
                        z3="8.37501999"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88016289"
                        xFract="0.89576325"
                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969469"
                        zFract="0.34587903"/>
                  <atom elementType="H"
                        id="a65"
                        x3="4.73937598"
                        xFract="0.30377366"
                        y3="2.77962917"
                        yFract="0.30987233"
                        z3="9.04191213"
                        zFract="0.40800464"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
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                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
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                        zFract="0.3448981"/>
                  <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="8.82680188"
                        xFract="0.56967963"
                        y3="5.1063094"
                        yFract="0.56925003"
                        z3="6.0178501"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10699116"
                        xFract="0.56972337"
                        y3="7.33398239"
                        yFract="0.81759043"
                        z3="6.16481954"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.3959218"
                        xFract="0.81794537"
                        y3="5.10769672"
                        yFract="0.56940469"
                        z3="6.16529113"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67726978"
                        xFract="0.81807888"
                        y3="7.33577"
                        yFract="0.81778971"
                        z3="6.31313737"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93059634"
                        xFract="0.64092329"
                        y3="5.74476427"
                        yFract="0.64042481"
                        z3="8.22767169"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27121167"
                        xFract="0.64294124"
                        y3="8.04207111"
                        yFract="0.89652798"
                        z3="8.3744833"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58848197"
                        xFract="0.89673678"
                        y3="5.76474921"
                        yFract="0.64265273"
                        z3="8.37502005"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88016292"
                        xFract="0.89576325"
                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969463"
                        zFract="0.34587903"/>
                  <atom elementType="H"
                        id="a65"
                        x3="4.73937596"
                        xFract="0.30377366"
                        y3="2.77962921"
                        yFract="0.30987233"
                        z3="9.04191205"
                        zFract="0.40800464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 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 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" 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 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" 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="HCu64">
                  <atomArray count="1 64" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</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">0.1000</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">705.0000</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 H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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            </module>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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"/>
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                     <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"/>
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                     <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"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07675"
                           xFract="0.06961926"
                           y3="0.62063"
                           yFract="0.06918767"
                           z3="5.38349"
                           zFract="0.24968585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3580"
                           xFract="0.06971516"
                           y3="2.84921"
                           yFract="0.31762918"
                           z3="5.53226"
                           zFract="0.24928126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6472"
                           xFract="0.31798232"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53251"
                           zFract="0.24929176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92849"
                           xFract="0.31809986"
                           y3="2.85084"
                           yFract="0.31781089"
                           z3="5.67791"
                           zFract="0.2487287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18281"
                           xFract="0.14099445"
                           y3="1.26066"
                           yFract="0.14053805"
                           z3="7.5925"
                           zFract="0.3495793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5251"
                           xFract="0.14349341"
                           y3="3.55222"
                           yFract="0.39600055"
                           z3="7.7452"
                           zFract="0.34907869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83703"
                           xFract="0.39624119"
                           y3="1.28447"
                           yFract="0.14319238"
                           z3="7.74549"
                           zFract="0.34909417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12626"
                           xFract="0.39546032"
                           y3="3.54273"
                           yFract="0.39494261"
                           z3="7.84137"
                           zFract="0.34612324"/>
                     <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="3.61709"
                           xFract="0.0672575"
                           y3="5.0852"
                           yFract="0.56689676"
                           z3="5.71531"
                           zFract="0.25054452"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92104"
                           xFract="0.06817495"
                           y3="7.3385"
                           yFract="0.81809405"
                           z3="5.8180"
                           zFract="0.24786049"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22028"
                           xFract="0.31842995"
                           y3="5.09355"
                           yFract="0.56782762"
                           z3="5.81855"
                           zFract="0.24788677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50766"
                           xFract="0.31831043"
                           y3="7.33668"
                           yFract="0.81789116"
                           z3="5.98128"
                           zFract="0.24809839"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82245"
                           xFract="0.1449818"
                           y3="5.78375"
                           yFract="0.64477093"
                           z3="7.84929"
                           zFract="0.34651607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08048"
                           xFract="0.1435123"
                           y3="8.0001"
                           yFract="0.89184905"
                           z3="8.01494"
                           zFract="0.34699479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37194"
                           xFract="0.39229612"
                           y3="5.7681"
                           yFract="0.64302627"
                           z3="8.0147"
                           zFract="0.34698464"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64853"
                           xFract="0.39193268"
                           y3="7.99684"
                           yFract="0.89148562"
                           z3="8.12926"
                           zFract="0.34498024"/>
                     <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="6.21254"
                           xFract="0.5671664"
                           y3="0.60085"
                           yFract="0.0669826"
                           z3="5.71536"
                           zFract="0.25054704"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51649"
                           xFract="0.56810941"
                           y3="2.85369"
                           yFract="0.31812861"
                           z3="5.81838"
                           zFract="0.24787933"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81624"
                           xFract="0.81840815"
                           y3="0.60884"
                           yFract="0.06787332"
                           z3="5.81838"
                           zFract="0.24787804"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1036"
                           xFract="0.81828948"
                           y3="2.85192"
                           yFract="0.31793129"
                           z3="5.98131"
                           zFract="0.24809924"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41966"
                           xFract="0.64520299"
                           y3="1.29684"
                           yFract="0.14457138"
                           z3="7.84976"
                           zFract="0.34653759"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67674"
                           xFract="0.64358391"
                           y3="3.51423"
                           yFract="0.39176544"
                           z3="8.01424"
                           zFract="0.34696214"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96819"
                           xFract="0.89234622"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.01435"
                           zFract="0.3469679"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24466"
                           xFract="0.89198229"
                           y3="3.51114"
                           yFract="0.39142097"
                           z3="8.12892"
                           zFract="0.34496466"/>
                     <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"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61895"
                           yFract="0.06900038"
                           z3="5.37975"
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                           xFract="0.06969124"
                           y3="2.85025"
                           yFract="0.31774512"
                           z3="5.53391"
                           zFract="0.24935631"/>
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                           x3="3.64835"
                           xFract="0.31809404"
                           y3="0.62257"
                           yFract="0.06940394"
                           z3="5.53347"
                           zFract="0.24933373"/>
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                           xFract="0.31816212"
                           y3="2.85139"
                           yFract="0.31787221"
                           z3="5.67153"
                           zFract="0.24842419"/>
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                           x3="2.18679"
                           xFract="0.14121092"
                           y3="1.26369"
                           yFract="0.14087583"
                           z3="7.58632"
                           zFract="0.34927137"/>
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                           xFract="0.14515249"
                           y3="3.53801"
                           yFract="0.39441643"
                           z3="7.75667"
                           zFract="0.34961726"/>
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                           x3="4.8300"
                           xFract="0.39475422"
                           y3="1.29901"
                           yFract="0.14481329"
                           z3="7.75623"
                           zFract="0.34959655"/>
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                           xFract="0.3945498"
                           y3="3.53406"
                           yFract="0.39397608"
                           z3="7.85573"
                           zFract="0.34685634"/>
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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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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                     <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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06819"
                           xFract="0.06907224"
                           y3="0.61558"
                           yFract="0.0686247"
                           z3="5.37226"
                           zFract="0.2491895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35906"
                           xFract="0.06964493"
                           y3="2.85232"
                           yFract="0.31797588"
                           z3="5.53721"
                           zFract="0.2495064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65065"
                           xFract="0.31831692"
                           y3="0.62256"
                           yFract="0.06940283"
                           z3="5.53541"
                           zFract="0.24941858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93138"
                           xFract="0.31828704"
                           y3="2.8525"
                           yFract="0.31799595"
                           z3="5.65879"
                           zFract="0.24781609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19474"
                           xFract="0.14164233"
                           y3="1.26976"
                           yFract="0.14155251"
                           z3="7.57395"
                           zFract="0.34865505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55209"
                           xFract="0.14846857"
                           y3="3.50961"
                           yFract="0.3912504"
                           z3="7.77962"
                           zFract="0.35069486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81594"
                           xFract="0.39178138"
                           y3="1.32807"
                           yFract="0.14805289"
                           z3="7.77771"
                           zFract="0.35060136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08306"
                           xFract="0.39272988"
                           y3="3.5167"
                           yFract="0.39204079"
                           z3="7.88445"
                           zFract="0.34832257"/>
                     <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="3.6263"
                           xFract="0.06808614"
                           y3="5.08631"
                           yFract="0.5670205"
                           z3="5.69961"
                           zFract="0.24977585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92409"
                           xFract="0.06849977"
                           y3="7.33796"
                           yFract="0.81803385"
                           z3="5.81637"
                           zFract="0.24777574"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22175"
                           xFract="0.31865812"
                           y3="5.0920"
                           yFract="0.56765482"
                           z3="5.82021"
                           zFract="0.24796338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50615"
                           xFract="0.31831385"
                           y3="7.33399"
                           yFract="0.81759128"
                           z3="5.97334"
                           zFract="0.24773288"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8146"
                           xFract="0.14381982"
                           y3="5.79101"
                           yFract="0.64558027"
                           z3="7.84967"
                           zFract="0.34654451"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08179"
                           xFract="0.1432541"
                           y3="8.00703"
                           yFract="0.8926216"
                           z3="8.01599"
                           zFract="0.34702894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37464"
                           xFract="0.39239107"
                           y3="5.77109"
                           yFract="0.6433596"
                           z3="8.01552"
                           zFract="0.34701052"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66166"
                           xFract="0.392676"
                           y3="8.00631"
                           yFract="0.89254134"
                           z3="8.14611"
                           zFract="0.34572101"/>
                     <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="6.21719"
                           xFract="0.56716831"
                           y3="0.60891"
                           yFract="0.06788113"
                           z3="5.70014"
                           zFract="0.24980254"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51503"
                           xFract="0.56784555"
                           y3="2.8559"
                           yFract="0.31837498"
                           z3="5.82015"
                           zFract="0.24796331"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81784"
                           xFract="0.81844398"
                           y3="0.61098"
                           yFract="0.06811189"
                           z3="5.81849"
                           zFract="0.24787503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10206"
                           xFract="0.81811507"
                           y3="2.85238"
                           yFract="0.31798257"
                           z3="5.97358"
                           zFract="0.24773845"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42321"
                           xFract="0.64604094"
                           y3="1.28793"
                           yFract="0.1435781"
                           z3="7.85432"
                           zFract="0.34675722"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68088"
                           xFract="0.64397411"
                           y3="3.51441"
                           yFract="0.3917855"
                           z3="8.0090"
                           zFract="0.34670283"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97362"
                           xFract="0.89289499"
                           y3="1.28217"
                           yFract="0.14293597"
                           z3="8.01204"
                           zFract="0.34684404"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25936"
                           xFract="0.89316558"
                           y3="3.51542"
                           yFract="0.3918981"
                           z3="8.14263"
                           zFract="0.34556151"/>
                     <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="8.8199"
                           xFract="0.56917402"
                           y3="5.1034"
                           yFract="0.56892569"
                           z3="6.00285"
                           zFract="0.24905875"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10492"
                           xFract="0.56969932"
                           y3="7.33081"
                           yFract="0.81723677"
                           z3="6.1636"
                           zFract="0.24921009"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39239"
                           xFract="0.81763377"
                           y3="5.10716"
                           yFract="0.56934486"
                           z3="6.16498"
                           zFract="0.24927388"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67848"
                           xFract="0.81820586"
                           y3="7.33559"
                           yFract="0.81776965"
                           z3="6.31379"
                           zFract="0.24885746"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95597"
                           xFract="0.64256718"
                           y3="5.75933"
                           yFract="0.6420486"
                           z3="8.22137"
                           zFract="0.34928744"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26805"
                           xFract="0.6437924"
                           y3="8.02124"
                           yFract="0.89420573"
                           z3="8.3679"
                           zFract="0.34863261"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56881"
                           xFract="0.89429428"
                           y3="5.77449"
                           yFract="0.64373863"
                           z3="8.36967"
                           zFract="0.34871503"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86567"
                           xFract="0.89474685"
                           y3="8.02382"
                           yFract="0.89449335"
                           z3="8.4788"
                           zFract="0.34636173"/>
                     <atom elementType="H"
                           id="a65"
                           x3="4.73934"
                           xFract="0.30389064"
                           y3="2.77746"
                           yFract="0.30963051"
                           z3="8.94094"
                           zFract="0.40324757"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <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 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05679"
                           xFract="0.06834399"
                           y3="0.60885"
                           yFract="0.06787444"
                           z3="5.35728"
                           zFract="0.24852733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36047"
                           xFract="0.06955021"
                           y3="2.85648"
                           yFract="0.31843964"
                           z3="5.5438"
                           zFract="0.2498061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65525"
                           xFract="0.31876214"
                           y3="0.62255"
                           yFract="0.06940171"
                           z3="5.53928"
                           zFract="0.24958779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93525"
                           xFract="0.3185373"
                           y3="2.85473"
                           yFract="0.31824455"
                           z3="5.63331"
                           zFract="0.24659982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21063"
                           xFract="0.14250418"
                           y3="1.2819"
                           yFract="0.14290588"
                           z3="7.54921"
                           zFract="0.34742245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58807"
                           xFract="0.15510128"
                           y3="3.4528"
                           yFract="0.38491724"
                           z3="7.82551"
                           zFract="0.35284962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78782"
                           xFract="0.3858346"
                           y3="1.38621"
                           yFract="0.15453433"
                           z3="7.82066"
                           zFract="0.35261048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02546"
                           xFract="0.38908894"
                           y3="3.4820"
                           yFract="0.38817245"
                           z3="7.94189"
                           zFract="0.351255"/>
                     <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"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63857"
                           xFract="0.06919002"
                           y3="5.08779"
                           yFract="0.56718549"
                           z3="5.67867"
                           zFract="0.24875066"/>
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                           id="a26"
                           x3="4.92815"
                           xFract="0.06893165"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="5.81421"
                           zFract="0.24766337"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22371"
                           xFract="0.31896254"
                           y3="5.08993"
                           yFract="0.56742406"
                           z3="5.82242"
                           zFract="0.24806538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50413"
                           xFract="0.3183185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="5.96274"
                           zFract="0.24724493"/>
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                           id="a29"
                           x3="4.80413"
                           xFract="0.14227021"
                           y3="5.80069"
                           yFract="0.6466594"
                           z3="7.85018"
                           zFract="0.34658261"/>
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                           id="a30"
                           x3="6.08355"
                           xFract="0.14291112"
                           y3="8.01627"
                           yFract="0.89365167"
                           z3="8.01739"
                           zFract="0.34707444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37825"
                           xFract="0.39251902"
                           y3="5.77507"
                           yFract="0.64380329"
                           z3="8.01663"
                           zFract="0.34704579"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67915"
                           xFract="0.39366586"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.16858"
                           zFract="0.34670891"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.67985"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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="1.06486"
                           xFract="0.06885919"
                           y3="0.61362"
                           yFract="0.0684062"
                           z3="5.36789"
                           zFract="0.24899634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35947"
                           xFract="0.06961737"
                           y3="2.85353"
                           yFract="0.31811078"
                           z3="5.53913"
                           zFract="0.24959372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65199"
                           xFract="0.31844646"
                           y3="0.62256"
                           yFract="0.06940283"
                           z3="5.53654"
                           zFract="0.24946799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93251"
                           xFract="0.31836018"
                           y3="2.85315"
                           yFract="0.31806841"
                           z3="5.65136"
                           zFract="0.24746142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19937"
                           xFract="0.14189331"
                           y3="1.2733"
                           yFract="0.14194715"
                           z3="7.56673"
                           zFract="0.34829536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56258"
                           xFract="0.15040273"
                           y3="3.49304"
                           yFract="0.38940318"
                           z3="7.79301"
                           zFract="0.3513236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80774"
                           xFract="0.39004693"
                           y3="1.34503"
                           yFract="0.14994359"
                           z3="7.79023"
                           zFract="0.35118701"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06626"
                           xFract="0.39166789"
                           y3="3.50658"
                           yFract="0.39091262"
                           z3="7.9012"
                           zFract="0.3491777"/>
                     <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="3.62988"
                           xFract="0.06840832"
                           y3="5.08674"
                           yFract="0.56706844"
                           z3="5.6935"
                           zFract="0.24947671"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92527"
                           xFract="0.06862494"
                           y3="7.33776"
                           yFract="0.81801156"
                           z3="5.81574"
                           zFract="0.24774297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22232"
                           xFract="0.31874654"
                           y3="5.0914"
                           yFract="0.56758794"
                           z3="5.82085"
                           zFract="0.24799292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50556"
                           xFract="0.31831512"
                           y3="7.33294"
                           yFract="0.81747423"
                           z3="5.97025"
                           zFract="0.24759064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81154"
                           xFract="0.14336688"
                           y3="5.79384"
                           yFract="0.64589576"
                           z3="7.84982"
                           zFract="0.34655569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08231"
                           xFract="0.14315498"
                           y3="8.00972"
                           yFract="0.89292148"
                           z3="8.0164"
                           zFract="0.34704228"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3757"
                           xFract="0.39242912"
                           y3="5.77225"
                           yFract="0.64348891"
                           z3="8.01585"
                           zFract="0.34702108"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66676"
                           xFract="0.39296464"
                           y3="8.00999"
                           yFract="0.89295158"
                           z3="8.15267"
                           zFract="0.34600945"/>
                     <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="6.2190"
                           xFract="0.56716946"
                           y3="0.61204"
                           yFract="0.06823006"
                           z3="5.69422"
                           zFract="0.24951297"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51446"
                           xFract="0.5677427"
                           y3="2.85676"
                           yFract="0.31847085"
                           z3="5.82084"
                           zFract="0.24799605"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81846"
                           xFract="0.81845727"
                           y3="0.61182"
                           yFract="0.06820553"
                           z3="5.81854"
                           zFract="0.2478742"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10146"
                           xFract="0.81804763"
                           y3="2.85255"
                           yFract="0.31800153"
                           z3="5.97057"
                           zFract="0.24759797"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4246"
                           xFract="0.64636799"
                           y3="1.28446"
                           yFract="0.14319126"
                           z3="7.85609"
                           zFract="0.34684246"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68249"
                           xFract="0.6441264"
                           y3="3.51447"
                           yFract="0.39179219"
                           z3="8.00696"
                           zFract="0.3466019"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97573"
                           xFract="0.89310839"
                           y3="1.2820"
                           yFract="0.14291702"
                           z3="8.01115"
                           zFract="0.34679627"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26508"
                           xFract="0.89362632"
                           y3="3.51708"
                           yFract="0.39208315"
                           z3="8.14796"
                           zFract="0.34579354"/>
                     <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="8.81749"
                           xFract="0.5689977"
                           y3="5.10238"
                           yFract="0.56881198"
                           z3="5.9976"
                           zFract="0.24881987"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10419"
                           xFract="0.56969095"
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                           yFract="0.56932367"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06399"
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                           y3="0.61298"
                           yFract="0.06833485"
                           z3="5.36542"
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                           xFract="0.06968258"
                           y3="2.85481"
                           yFract="0.31825347"
                           z3="5.54062"
                           zFract="0.24965777"/>
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                           x3="3.65328"
                           xFract="0.31856449"
                           y3="0.62268"
                           yFract="0.0694162"
                           z3="5.53868"
                           zFract="0.24956497"/>
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                           xFract="0.31840263"
                           y3="2.8539"
                           yFract="0.31815202"
                           z3="5.64855"
                           zFract="0.24732516"/>
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                           y3="1.27358"
                           yFract="0.14197836"
                           z3="7.56265"
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                           xFract="0.1494257"
                           y3="3.4969"
                           yFract="0.38983349"
                           z3="7.79462"
                           zFract="0.35141583"/>
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                           xFract="0.3903601"
                           y3="1.33758"
                           yFract="0.14911307"
                           z3="7.79278"
                           zFract="0.35132269"/>
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                           xFract="0.39181624"
                           y3="3.5088"
                           yFract="0.3911601"
                           z3="7.90777"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                     <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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06136"
                           xFract="0.06866136"
                           y3="0.61109"
                           yFract="0.06812415"
                           z3="5.35802"
                           zFract="0.24854529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36511"
                           xFract="0.06987879"
                           y3="2.85864"
                           yFract="0.31868044"
                           z3="5.54508"
                           zFract="0.24984945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65716"
                           xFract="0.318919"
                           y3="0.62305"
                           yFract="0.06945745"
                           z3="5.54511"
                           zFract="0.24985632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93601"
                           xFract="0.31853302"
                           y3="2.85613"
                           yFract="0.31840062"
                           z3="5.64014"
                           zFract="0.24691732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20562"
                           xFract="0.14243471"
                           y3="1.27443"
                           yFract="0.14207312"
                           z3="7.55038"
                           zFract="0.34750454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5310"
                           xFract="0.14649322"
                           y3="3.50847"
                           yFract="0.39112331"
                           z3="7.79948"
                           zFract="0.35169401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80358"
                           xFract="0.39129963"
                           y3="1.31523"
                           yFract="0.1466215"
                           z3="7.80043"
                           zFract="0.35172971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07751"
                           xFract="0.39226114"
                           y3="3.51548"
                           yFract="0.39190479"
                           z3="7.92745"
                           zFract="0.35036805"/>
                     <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="3.63402"
                           xFract="0.06927386"
                           y3="5.07836"
                           yFract="0.56613424"
                           z3="5.69884"
                           zFract="0.24973054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92393"
                           xFract="0.06841433"
                           y3="7.33922"
                           yFract="0.81817432"
                           z3="5.82297"
                           zFract="0.24808528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21912"
                           xFract="0.31909804"
                           y3="5.0795"
                           yFract="0.56626133"
                           z3="5.84279"
                           zFract="0.24905649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50964"
                           xFract="0.31843797"
                           y3="7.33783"
                           yFract="0.81801936"
                           z3="5.97975"
                           zFract="0.24801862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80272"
                           xFract="0.14235326"
                           y3="5.79674"
                           yFract="0.64621905"
                           z3="7.84799"
                           zFract="0.34649001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08873"
                           xFract="0.14359176"
                           y3="8.01303"
                           yFract="0.89329048"
                           z3="8.01433"
                           zFract="0.34692063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38214"
                           xFract="0.39351699"
                           y3="5.76387"
                           yFract="0.64255471"
                           z3="8.0096"
                           zFract="0.34672181"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67939"
                           xFract="0.39360466"
                           y3="8.02045"
                           yFract="0.89411766"
                           z3="8.16742"
                           zFract="0.34665099"/>
                     <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="6.21595"
                           xFract="0.56644483"
                           y3="0.61978"
                           yFract="0.06909291"
                           z3="5.70013"
                           zFract="0.2497875"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50276"
                           xFract="0.56646901"
                           y3="2.85933"
                           yFract="0.31875736"
                           z3="5.8423"
                           zFract="0.24903735"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8175"
                           xFract="0.818425"
                           y3="0.61073"
                           yFract="0.06808402"
                           z3="5.82302"
                           zFract="0.24809002"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10593"
                           xFract="0.81840753"
                           y3="2.85385"
                           yFract="0.31814645"
                           z3="5.9764"
                           zFract="0.24785779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42085"
                           xFract="0.64658191"
                           y3="1.27408"
                           yFract="0.1420341"
                           z3="7.85245"
                           zFract="0.346699"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67791"
                           xFract="0.6430373"
                           y3="3.52611"
                           yFract="0.39308982"
                           z3="8.0032"
                           zFract="0.3464184"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98266"
                           xFract="0.89362056"
                           y3="1.28484"
                           yFract="0.14323363"
                           z3="8.01166"
                           zFract="0.34679558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28015"
                           xFract="0.89455551"
                           y3="3.52658"
                           yFract="0.39314221"
                           z3="8.16542"
                           zFract="0.34655742"/>
                     <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="8.81124"
                           xFract="0.56859124"
                           y3="5.09882"
                           yFract="0.56841511"
                           z3="5.99848"
                           zFract="0.24888534"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09867"
                           xFract="0.56886139"
                           y3="7.33502"
                           yFract="0.8177061"
                           z3="6.16359"
                           zFract="0.24922062"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39282"
                           xFract="0.81807849"
                           y3="5.0999"
                           yFract="0.56853551"
                           z3="6.1644"
                           zFract="0.24925742"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68155"
                           xFract="0.8183538"
                           y3="7.33827"
                           yFract="0.81806841"
                           z3="6.31467"
                           zFract="0.24888562"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9746"
                           xFract="0.64377663"
                           y3="5.76998"
                           yFract="0.64323586"
                           z3="8.20334"
                           zFract="0.34836579"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25741"
                           xFract="0.64307264"
                           y3="8.01568"
                           yFract="0.8935859"
                           z3="8.35175"
                           zFract="0.34791113"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55843"
                           xFract="0.89367185"
                           y3="5.76763"
                           yFract="0.64297388"
                           z3="8.35308"
                           zFract="0.34797422"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8483"
                           xFract="0.8936231"
                           y3="8.01382"
                           yFract="0.89337855"
                           z3="8.4873"
                           zFract="0.34682932"/>
                     <atom elementType="H"
                           id="a65"
                           x3="4.74631"
                           xFract="0.30486926"
                           y3="2.77197"
                           yFract="0.30901849"
                           z3="8.83013"
                           zFract="0.39801198"/>
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                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <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="1.06039"
                           xFract="0.06860647"
                           y3="0.61039"
                           yFract="0.06804612"
                           z3="5.35529"
                           zFract="0.24842054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36668"
                           xFract="0.06995225"
                           y3="2.86005"
                           yFract="0.31883762"
                           z3="5.54672"
                           zFract="0.24991989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65859"
                           xFract="0.31905001"
                           y3="0.62318"
                           yFract="0.06947194"
                           z3="5.54749"
                           zFract="0.2499642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93698"
                           xFract="0.31858069"
                           y3="2.85696"
                           yFract="0.31849315"
                           z3="5.63703"
                           zFract="0.2467665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20735"
                           xFract="0.14258417"
                           y3="1.27475"
                           yFract="0.1421088"
                           z3="7.54585"
                           zFract="0.34728543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52226"
                           xFract="0.14541125"
                           y3="3.51274"
                           yFract="0.39159933"
                           z3="7.80128"
                           zFract="0.35179697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80243"
                           xFract="0.3916466"
                           y3="1.30698"
                           yFract="0.14570179"
                           z3="7.80325"
                           zFract="0.35187977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08063"
                           xFract="0.39242613"
                           y3="3.51794"
                           yFract="0.39217903"
                           z3="7.93472"
                           zFract="0.35069772"/>
                     <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="3.63516"
                           xFract="0.06951289"
                           y3="5.07604"
                           yFract="0.56587561"
                           z3="5.70032"
                           zFract="0.24980091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92355"
                           xFract="0.06835483"
                           y3="7.33963"
                           yFract="0.81822003"
                           z3="5.82497"
                           zFract="0.24818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21824"
                           xFract="0.31919622"
                           y3="5.0762"
                           yFract="0.56589344"
                           z3="5.84886"
                           zFract="0.24935073"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51077"
                           xFract="0.31847223"
                           y3="7.33918"
                           yFract="0.81816986"
                           z3="5.98239"
                           zFract="0.24813758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80027"
                           xFract="0.14207145"
                           y3="5.79755"
                           yFract="0.64630935"
                           z3="7.84749"
                           zFract="0.34647215"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0905"
                           xFract="0.14371177"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.01375"
                           zFract="0.34688664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38393"
                           xFract="0.39381885"
                           y3="5.76155"
                           yFract="0.64229608"
                           z3="8.00787"
                           zFract="0.34663895"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68289"
                           xFract="0.39378194"
                           y3="8.02335"
                           yFract="0.89444095"
                           z3="8.17151"
                           zFract="0.34682889"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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="6.21511"
                           xFract="0.56624479"
                           y3="0.62192"
                           yFract="0.06933148"
                           z3="5.70177"
                           zFract="0.24986367"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49952"
                           xFract="0.56611583"
                           y3="2.86005"
                           yFract="0.31883762"
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                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06375"
                           xFract="0.06871858"
                           y3="0.61422"
                           yFract="0.06847308"
                           z3="5.35319"
                           zFract="0.24830544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3663"
                           xFract="0.07010599"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.54097"
                           zFract="0.24965561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65822"
                           xFract="0.31886042"
                           y3="0.62595"
                           yFract="0.06978074"
                           z3="5.54209"
                           zFract="0.24970603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93415"
                           xFract="0.31847039"
                           y3="2.85402"
                           yFract="0.3181654"
                           z3="5.65795"
                           zFract="0.24776595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20183"
                           xFract="0.14218108"
                           y3="1.2724"
                           yFract="0.14184682"
                           z3="7.54427"
                           zFract="0.34723079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51296"
                           xFract="0.14381758"
                           y3="3.52525"
                           yFract="0.39299394"
                           z3="7.78477"
                           zFract="0.35102447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80719"
                           xFract="0.39271756"
                           y3="1.29598"
                           yFract="0.14447551"
                           z3="7.78922"
                           zFract="0.3512229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08668"
                           xFract="0.39276661"
                           y3="3.52234"
                           yFract="0.39266954"
                           z3="7.92925"
                           zFract="0.35041501"/>
                     <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="3.63646"
                           xFract="0.06945863"
                           y3="5.07928"
                           yFract="0.5662368"
                           z3="5.69954"
                           zFract="0.24975497"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92385"
                           xFract="0.06856209"
                           y3="7.33642"
                           yFract="0.81786218"
                           z3="5.82651"
                           zFract="0.2482571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21495"
                           xFract="0.31862775"
                           y3="5.08071"
                           yFract="0.56639622"
                           z3="5.85032"
                           zFract="0.24942153"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51173"
                           xFract="0.31853005"
                           y3="7.33981"
                           yFract="0.81824009"
                           z3="5.9890"
                           zFract="0.24844542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79974"
                           xFract="0.14196524"
                           y3="5.79854"
                           yFract="0.64641972"
                           z3="7.85511"
                           zFract="0.34683131"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09318"
                           xFract="0.14411632"
                           y3="8.01133"
                           yFract="0.89310096"
                           z3="8.01278"
                           zFract="0.34683755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38717"
                           xFract="0.39372667"
                           y3="5.76885"
                           yFract="0.64310988"
                           z3="8.01125"
                           zFract="0.34677677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67832"
                           xFract="0.39366948"
                           y3="8.01742"
                           yFract="0.89377988"
                           z3="8.17795"
                           zFract="0.34715562"/>
                     <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="6.21522"
                           xFract="0.56624321"
                           y3="0.62214"
                           yFract="0.069356"
                           z3="5.70089"
                           zFract="0.24982149"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50144"
                           xFract="0.56654188"
                           y3="2.85572"
                           yFract="0.31835492"
                           z3="5.85029"
                           zFract="0.24942392"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81583"
                           xFract="0.81811696"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.82662"
                           zFract="0.24826017"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10871"
                           xFract="0.81865571"
                           y3="2.85422"
                           yFract="0.3181877"
                           z3="5.98796"
                           zFract="0.2483942"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42009"
                           xFract="0.64666005"
                           y3="1.27135"
                           yFract="0.14172976"
                           z3="7.85645"
                           zFract="0.34689435"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68406"
                           xFract="0.64350684"
                           y3="3.52836"
                           yFract="0.39334065"
                           z3="8.00862"
                           zFract="0.34665244"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98424"
                           xFract="0.89350397"
                           y3="1.28969"
                           yFract="0.1437743"
                           z3="8.0109"
                           zFract="0.34674709"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27586"
                           xFract="0.89409639"
                           y3="3.52738"
                           yFract="0.3932314"
                           z3="8.17649"
                           zFract="0.34709041"/>
                     <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="8.81234"
                           xFract="0.56866092"
                           y3="5.09948"
                           yFract="0.56848869"
                           z3="5.99392"
                           zFract="0.24866607"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09724"
                           xFract="0.56865041"
                           y3="7.33633"
                           yFract="0.81785214"
                           z3="6.15557"
                           zFract="0.24884442"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3925"
                           xFract="0.81814252"
                           y3="5.09819"
                           yFract="0.56834488"
                           z3="6.15522"
                           zFract="0.24882837"/>
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                           id="a60"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.14">
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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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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06349"
                           xFract="0.0687151"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.35282"
                           zFract="0.24828939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36456"
                           xFract="0.06990392"
                           y3="2.85723"
                           yFract="0.31852325"
                           z3="5.53973"
                           zFract="0.24960115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65754"
                           xFract="0.31887355"
                           y3="0.62453"
                           yFract="0.06962244"
                           z3="5.54106"
                           zFract="0.2496618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93409"
                           xFract="0.31843572"
                           y3="2.85454"
                           yFract="0.31822337"
                           z3="5.65983"
                           zFract="0.24785389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20164"
                           xFract="0.14216771"
                           y3="1.27231"
                           yFract="0.14183678"
                           z3="7.54397"
                           zFract="0.34721734"/>
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                           id="a14"
                           x3="3.51549"
                           xFract="0.14413655"
                           y3="3.52391"
                           yFract="0.39284456"
                           z3="7.78062"
                           zFract="0.35082374"/>
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                           id="a15"
                           x3="4.80668"
                           xFract="0.39255387"
                           y3="1.29804"
                           yFract="0.14470516"
                           z3="7.78509"
                           zFract="0.3510262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08609"
                           xFract="0.3927068"
                           y3="3.52239"
                           yFract="0.39267511"
                           z3="7.9272"
                           zFract="0.35031997"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06939243"
                           y3="5.08042"
                           yFract="0.56636389"
                           z3="5.69732"
                           zFract="0.24964848"/>
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                           x3="4.92359"
                           xFract="0.06847032"
                           y3="7.33762"
                           yFract="0.81799595"
                           z3="5.82709"
                           zFract="0.24828319"/>
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                     <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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06316"
                           xFract="0.06871097"
                           y3="0.61333"
                           yFract="0.06837387"
                           z3="5.35235"
                           zFract="0.24826902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36232"
                           xFract="0.06964408"
                           y3="2.85801"
                           yFract="0.3186102"
                           z3="5.53813"
                           zFract="0.24953087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65668"
                           xFract="0.31889148"
                           y3="0.62271"
                           yFract="0.06941955"
                           z3="5.53974"
                           zFract="0.24960508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93401"
                           xFract="0.31839078"
                           y3="2.85521"
                           yFract="0.31829806"
                           z3="5.66224"
                           zFract="0.24796664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2014"
                           xFract="0.14215173"
                           y3="1.27218"
                           yFract="0.14182229"
                           z3="7.54357"
                           zFract="0.34719939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51874"
                           xFract="0.14454567"
                           y3="3.5222"
                           yFract="0.39265393"
                           z3="7.77528"
                           zFract="0.35056544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80602"
                           xFract="0.39234347"
                           y3="1.30068"
                           yFract="0.14499946"
                           z3="7.77978"
                           zFract="0.35077333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08534"
                           xFract="0.39263042"
                           y3="3.52246"
                           yFract="0.39268292"
                           z3="7.92456"
                           zFract="0.35019754"/>
                     <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="3.6364"
                           xFract="0.0693079"
                           y3="5.08189"
                           yFract="0.56652776"
                           z3="5.69447"
                           zFract="0.24951174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92326"
                           xFract="0.06835345"
                           y3="7.33915"
                           yFract="0.81816652"
                           z3="5.82784"
                           zFract="0.24831695"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21687"
                           xFract="0.31873227"
                           y3="5.08217"
                           yFract="0.56655898"
                           z3="5.84949"
                           zFract="0.24937442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51237"
                           xFract="0.31851583"
                           y3="7.34118"
                           yFract="0.81839282"
                           z3="5.98835"
                           zFract="0.24841064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80129"
                           xFract="0.14205843"
                           y3="5.79956"
                           yFract="0.64653343"
                           z3="7.86246"
                           zFract="0.34717168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09035"
                           xFract="0.14381777"
                           y3="8.01178"
                           yFract="0.89315113"
                           z3="8.01333"
                           zFract="0.34687089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38866"
                           xFract="0.39383405"
                           y3="5.76951"
                           yFract="0.64318346"
                           z3="8.01414"
                           zFract="0.34690763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67726"
                           xFract="0.39374472"
                           y3="8.01422"
                           yFract="0.89342314"
                           z3="8.17927"
                           zFract="0.34722626"/>
                     <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="6.21809"
                           xFract="0.56663336"
                           y3="0.62011"
                           yFract="0.0691297"
                           z3="5.69634"
                           zFract="0.24960207"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5045"
                           xFract="0.56674216"
                           y3="2.85744"
                           yFract="0.31854666"
                           z3="5.84984"
                           zFract="0.249391"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8166"
                           xFract="0.81830079"
                           y3="0.6114"
                           yFract="0.06815871"
                           z3="5.82803"
                           zFract="0.24832772"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10855"
                           xFract="0.81858471"
                           y3="2.85522"
                           yFract="0.31829918"
                           z3="5.98786"
                           zFract="0.24838827"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42165"
                           xFract="0.64675198"
                           y3="1.27241"
                           yFract="0.14184793"
                           z3="7.86225"
                           zFract="0.34716154"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68426"
                           xFract="0.64345343"
                           y3="3.52967"
                           yFract="0.39348668"
                           z3="8.01379"
                           zFract="0.34689344"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98285"
                           xFract="0.89355619"
                           y3="1.28633"
                           yFract="0.14339973"
                           z3="8.01247"
                           zFract="0.34683073"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27134"
                           xFract="0.89357617"
                           y3="3.52888"
                           yFract="0.39339862"
                           z3="8.17768"
                           zFract="0.34715706"/>
                     <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="8.80943"
                           xFract="0.56851068"
                           y3="5.09712"
                           yFract="0.5682256"
                           z3="5.9922"
                           zFract="0.24859731"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09583"
                           xFract="0.56836196"
                           y3="7.33907"
                           yFract="0.8181576"
                           z3="6.15379"
                           zFract="0.24875998"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39408"
                           xFract="0.81841908"
                           y3="5.09596"
                           yFract="0.56809628"
                           z3="6.15358"
                           zFract="0.24875021"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67994"
                           xFract="0.81817706"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="6.3071"
                           zFract="0.24853271"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97154"
                           xFract="0.64350971"
                           y3="5.76946"
                           yFract="0.64317789"
                           z3="8.18364"
                           zFract="0.34744664"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25653"
                           xFract="0.64306365"
                           y3="8.01431"
                           yFract="0.89343317"
                           z3="8.33932"
                           zFract="0.34732989"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55624"
                           xFract="0.89341739"
                           y3="5.7684"
                           yFract="0.64305972"
                           z3="8.33821"
                           zFract="0.34727814"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84481"
                           xFract="0.89339569"
                           y3="8.01184"
                           yFract="0.89315782"
                           z3="8.49091"
                           zFract="0.34701291"/>
                     <atom elementType="H"
                           id="a65"
                           x3="4.75141"
                           xFract="0.30616689"
                           y3="2.75748"
                           yFract="0.30740315"
                           z3="8.77301"
                           zFract="0.39532828"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.16">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <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="1.06221"
                           xFract="0.06863691"
                           y3="0.61301"
                           yFract="0.06833819"
                           z3="5.35261"
                           zFract="0.24828455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36109"
                           xFract="0.06951907"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.53822"
                           zFract="0.24953848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65606"
                           xFract="0.31887264"
                           y3="0.62197"
                           yFract="0.06933705"
                           z3="5.53964"
                           zFract="0.24960339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93467"
                           xFract="0.31843125"
                           y3="2.85563"
                           yFract="0.31834488"
                           z3="5.65714"
                           zFract="0.24772357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2014"
                           xFract="0.14212841"
                           y3="1.2726"
                           yFract="0.14186911"
                           z3="7.54239"
                           zFract="0.34714305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51806"
                           xFract="0.14444551"
                           y3="3.52282"
                           yFract="0.39272305"
                           z3="7.76899"
                           zFract="0.35026979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80612"
                           xFract="0.3924853"
                           y3="1.2983"
                           yFract="0.14473414"
                           z3="7.77282"
                           zFract="0.35044886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08817"
                           xFract="0.39281457"
                           y3="3.52407"
                           yFract="0.3928624"
                           z3="7.92161"
                           zFract="0.35004759"/>
                     <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="3.63746"
                           xFract="0.06932651"
                           y3="5.0834"
                           yFract="0.5666961"
                           z3="5.69392"
                           zFract="0.24948022"/>
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                           id="a26"
                           x3="4.92326"
                           xFract="0.06834901"
                           y3="7.33923"
                           yFract="0.81817543"
                           z3="5.82853"
                           zFract="0.24834935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21697"
                           xFract="0.31867197"
                           y3="5.08343"
                           yFract="0.56669944"
                           z3="5.84991"
                           zFract="0.24939183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51184"
                           xFract="0.31847293"
                           y3="7.34103"
                           yFract="0.8183761"
                           z3="5.98769"
                           zFract="0.2483813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80123"
                           xFract="0.14203486"
                           y3="5.79988"
                           yFract="0.6465691"
                           z3="7.86347"
                           zFract="0.34721894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08934"
                           xFract="0.14368904"
                           y3="8.01234"
                           yFract="0.89321356"
                           z3="8.01414"
                           zFract="0.34691106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38816"
                           xFract="0.39383625"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.01491"
                           zFract="0.3469469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67729"
                           xFract="0.39374096"
                           y3="8.01434"
                           yFract="0.89343652"
                           z3="8.17878"
                           zFract="0.34720287"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           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="6.21979"
                           xFract="0.56676771"
                           y3="0.62065"
                           yFract="0.0691899"
                           z3="5.69562"
                           zFract="0.24956232"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50542"
                           xFract="0.56684664"
                           y3="2.85716"
                           yFract="0.31851545"
                           z3="5.85022"
                           zFract="0.24940673"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81657"
                           xFract="0.8182929"
                           y3="0.61149"
                           yFract="0.06816874"
                           z3="5.82846"
                           zFract="0.24834793"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10753"
                           xFract="0.81850888"
                           y3="2.85481"
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                           yFract="0.3186325"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0612"
                           xFract="0.0685576"
                           y3="0.61268"
                           yFract="0.06830141"
                           z3="5.35289"
                           zFract="0.24830122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35978"
                           xFract="0.06938578"
                           y3="2.85824"
                           yFract="0.31863584"
                           z3="5.53831"
                           zFract="0.2495463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.31885271"
                           y3="0.62118"
                           yFract="0.06924898"
                           z3="5.53953"
                           zFract="0.24960143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93538"
                           xFract="0.3184749"
                           y3="2.85608"
                           yFract="0.31839505"
                           z3="5.65172"
                           zFract="0.24746522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2014"
                           xFract="0.14210342"
                           y3="1.27305"
                           yFract="0.14191928"
                           z3="7.54113"
                           zFract="0.34708289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51735"
                           xFract="0.14434023"
                           y3="3.52348"
                           yFract="0.39279663"
                           z3="7.76232"
                           zFract="0.34995625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80622"
                           xFract="0.3926349"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.76544"
                           zFract="0.35010481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09117"
                           xFract="0.39300961"
                           y3="3.52578"
                           yFract="0.39305303"
                           z3="7.91849"
                           zFract="0.34988897"/>
                     <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="3.63858"
                           xFract="0.06934592"
                           y3="5.0850"
                           yFract="0.56687446"
                           z3="5.69332"
                           zFract="0.24944603"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92325"
                           xFract="0.0683436"
                           y3="7.33931"
                           yFract="0.81818435"
                           z3="5.82927"
                           zFract="0.24838414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21707"
                           xFract="0.31860722"
                           y3="5.08477"
                           yFract="0.56684882"
                           z3="5.85035"
                           zFract="0.24941005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51128"
                           xFract="0.31842768"
                           y3="7.34087"
                           yFract="0.81835826"
                           z3="5.98699"
                           zFract="0.24835018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80116"
                           xFract="0.14200977"
                           y3="5.80021"
                           yFract="0.64660589"
                           z3="7.86455"
                           zFract="0.34726952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08828"
                           xFract="0.14355437"
                           y3="8.01292"
                           yFract="0.89327822"
                           z3="8.01501"
                           zFract="0.34695417"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38763"
                           xFract="0.39383833"
                           y3="5.76764"
                           yFract="0.64297499"
                           z3="8.01573"
                           zFract="0.3469887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67733"
                           xFract="0.39373816"
                           y3="8.01446"
                           yFract="0.8934499"
                           z3="8.17827"
                           zFract="0.34717851"/>
                     <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="6.22158"
                           xFract="0.56690853"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.69487"
                           zFract="0.24952082"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50639"
                           xFract="0.56695651"
                           y3="2.85687"
                           yFract="0.31848312"
                           z3="5.85062"
                           zFract="0.24942327"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81653"
                           xFract="0.81828403"
                           y3="0.61158"
                           yFract="0.06817878"
                           z3="5.82891"
                           zFract="0.24836911"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81842836"
                           y3="2.85438"
                           yFract="0.31820553"
                           z3="5.9867"
                           zFract="0.24834104"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42124"
                           xFract="0.64667237"
                           y3="1.27313"
                           yFract="0.1419282"
                           z3="7.86424"
                           zFract="0.34725535"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68123"
                           xFract="0.64312888"
                           y3="3.53024"
                           yFract="0.39355023"
                           z3="8.01712"
                           zFract="0.34705824"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98234"
                           xFract="0.89361906"
                           y3="1.28431"
                           yFract="0.14317454"
                           z3="8.01475"
                           zFract="0.34694308"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27119"
                           xFract="0.89353058"
                           y3="3.52944"
                           yFract="0.39346104"
                           z3="8.17679"
                           zFract="0.34711459"/>
                     <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="8.80692"
                           xFract="0.56832692"
                           y3="5.09606"
                           yFract="0.56810743"
                           z3="5.99285"
                           zFract="0.24863697"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09474"
                           xFract="0.56824715"
                           y3="7.33924"
                           yFract="0.81817655"
                           z3="6.15348"
                           zFract="0.24874823"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39336"
                           xFract="0.81836059"
                           y3="5.09576"
                           yFract="0.56807399"
                           z3="6.15311"
                           zFract="0.24873046"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68093"
                           xFract="0.81822723"
                           y3="7.33947"
                           yFract="0.81820219"
                           z3="6.30478"
                           zFract="0.2484191"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97092"
                           xFract="0.64340813"
                           y3="5.77021"
                           yFract="0.6432615"
                           z3="8.17755"
                           zFract="0.34716004"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.6430131"
                           y3="8.01388"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.19">
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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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06035"
                           xFract="0.06846933"
                           y3="0.61279"
                           yFract="0.06831367"
                           z3="5.35335"
                           zFract="0.24832518"/>
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                           id="a10"
                           x3="2.36001"
                           xFract="0.06942467"
                           y3="2.85794"
                           yFract="0.3186024"
                           z3="5.53698"
                           zFract="0.24948343"/>
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                           id="a11"
                           x3="3.65504"
                           xFract="0.3187796"
                           y3="0.62187"
                           yFract="0.0693259"
                           z3="5.53776"
                           zFract="0.24951786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93615"
                           xFract="0.31852601"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.64707"
                           zFract="0.24724305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2009"
                           xFract="0.14205175"
                           y3="1.27311"
                           yFract="0.14192597"
                           z3="7.54068"
                           zFract="0.34706302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51845"
                           xFract="0.14442268"
                           y3="3.52391"
                           yFract="0.39284456"
                           z3="7.75931"
                           zFract="0.34981044"/>
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                           id="a15"
                           x3="4.8077"
                           xFract="0.39277408"
                           y3="1.29585"
                           yFract="0.14446102"
                           z3="7.76132"
                           zFract="0.34990617"/>
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                           id="a16"
                           x3="6.0890"
                           xFract="0.39288537"
                           y3="3.52424"
                           yFract="0.39288135"
                           z3="7.91692"
                           zFract="0.34982378"/>
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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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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           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"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63941"
                           xFract="0.06942171"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.69306"
                           zFract="0.24943124"/>
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                           id="a26"
                           x3="4.92346"
                           xFract="0.06838611"
                           y3="7.33891"
                           yFract="0.81813976"
                           z3="5.8293"
                           zFract="0.24838562"/>
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                           id="a27"
                           x3="6.21629"
                           xFract="0.31851239"
                           y3="5.08512"
                           yFract="0.56688784"
                           z3="5.84989"
                           zFract="0.24939003"/>
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                           id="a28"
                           x3="7.51036"
                           xFract="0.31837318"
                           y3="7.34025"
                           yFract="0.81828914"
                           z3="5.9878"
                           zFract="0.24839206"/>
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                           id="a29"
                           x3="4.80008"
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                     <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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0602"
                           xFract="0.06845372"
                           y3="0.61281"
                           yFract="0.0683159"
                           z3="5.35343"
                           zFract="0.24832935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36006"
                           xFract="0.06943284"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.53674"
                           zFract="0.24947207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65498"
                           xFract="0.31876658"
                           y3="0.6220"
                           yFract="0.0693404"
                           z3="5.53744"
                           zFract="0.24950273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93629"
                           xFract="0.31853565"
                           y3="2.85657"
                           yFract="0.31844967"
                           z3="5.64624"
                           zFract="0.24720339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20081"
                           xFract="0.1420425"
                           y3="1.27312"
                           yFract="0.14192708"
                           z3="7.5406"
                           zFract="0.34705949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51865"
                           xFract="0.14443757"
                           y3="3.52399"
                           yFract="0.39285348"
                           z3="7.75877"
                           zFract="0.34978427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80797"
                           xFract="0.39279962"
                           y3="1.29586"
                           yFract="0.14446213"
                           z3="7.76058"
                           zFract="0.34987048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08861"
                           xFract="0.39286266"
                           y3="3.52397"
                           yFract="0.39285125"
                           z3="7.91663"
                           zFract="0.34981169"/>
                     <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="3.63956"
                           xFract="0.06943566"
                           y3="5.08509"
                           yFract="0.5668845"
                           z3="5.69301"
                           zFract="0.24942843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9235"
                           xFract="0.06839387"
                           y3="7.33884"
                           yFract="0.81813196"
                           z3="5.8293"
                           zFract="0.24838562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21615"
                           xFract="0.31849497"
                           y3="5.08519"
                           yFract="0.56689565"
                           z3="5.8498"
                           zFract="0.24938607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51019"
                           xFract="0.31836286"
                           y3="7.34014"
                           yFract="0.81827688"
                           z3="5.98795"
                           zFract="0.2483998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79989"
                           xFract="0.14190477"
                           y3="5.79989"
                           yFract="0.64657021"
                           z3="7.86288"
                           zFract="0.34719498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08959"
                           xFract="0.14370488"
                           y3="8.01249"
                           yFract="0.89323028"
                           z3="8.01585"
                           zFract="0.34699072"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38644"
                           xFract="0.39365222"
                           y3="5.76892"
                           yFract="0.64311769"
                           z3="8.01581"
                           zFract="0.34699376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67575"
                           xFract="0.39358154"
                           y3="8.01453"
                           yFract="0.8934577"
                           z3="8.17659"
                           zFract="0.34710374"/>
                     <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="6.22221"
                           xFract="0.56689724"
                           y3="0.62253"
                           yFract="0.06939948"
                           z3="5.69378"
                           zFract="0.24946544"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50571"
                           xFract="0.56692743"
                           y3="2.85621"
                           yFract="0.31840954"
                           z3="5.84993"
                           zFract="0.2493938"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81635"
                           xFract="0.81822443"
                           y3="0.61234"
                           yFract="0.0682635"
                           z3="5.82904"
                           zFract="0.24837449"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10572"
                           xFract="0.81839223"
                           y3="2.85376"
                           yFract="0.31813642"
                           z3="5.98811"
                           zFract="0.24841066"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42037"
                           xFract="0.64663714"
                           y3="1.27225"
                           yFract="0.1418301"
                           z3="7.86295"
                           zFract="0.34719851"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6819"
                           xFract="0.64323918"
                           y3="3.52942"
                           yFract="0.39345881"
                           z3="8.01691"
                           zFract="0.34704778"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98208"
                           xFract="0.89349786"
                           y3="1.28604"
                           yFract="0.1433674"
                           z3="8.01587"
                           zFract="0.34699375"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27085"
                           xFract="0.8935438"
                           y3="3.52861"
                           yFract="0.39336852"
                           z3="8.17524"
                           zFract="0.34704388"/>
                     <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="8.80726"
                           xFract="0.56834368"
                           y3="5.09635"
                           yFract="0.56813976"
                           z3="5.99323"
                           zFract="0.24865342"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0949"
                           xFract="0.56829871"
                           y3="7.33859"
                           yFract="0.81810409"
                           z3="6.15206"
                           zFract="0.2486819"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39246"
                           xFract="0.81824027"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="6.15158"
                           zFract="0.24865991"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68122"
                           xFract="0.81824526"
                           y3="7.33965"
                           yFract="0.81822225"
                           z3="6.30393"
                           zFract="0.24837788"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97012"
                           xFract="0.64334802"
                           y3="5.7699"
                           yFract="0.64322694"
                           z3="8.17739"
                           zFract="0.34715532"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2560"
                           xFract="0.64298188"
                           y3="8.01486"
                           yFract="0.89349449"
                           z3="8.33199"
                           zFract="0.34698489"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55607"
                           xFract="0.89344538"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.33054"
                           zFract="0.34691833"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8422"
                           xFract="0.89319615"
                           y3="8.01089"
                           yFract="0.89305191"
                           z3="8.49076"
                           zFract="0.34701495"/>
                     <atom elementType="H"
                           id="a65"
                           x3="4.7502"
                           xFract="0.30648862"
                           y3="2.74958"
                           yFract="0.30652246"
                           z3="8.75086"
                           zFract="0.3943006"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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"/>
                     <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="1.05989"
                           xFract="0.06842153"
                           y3="0.61285"
                           yFract="0.06832036"
                           z3="5.3536"
                           zFract="0.24833819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36014"
                           xFract="0.06944612"
                           y3="2.85778"
                           yFract="0.31858456"
                           z3="5.53626"
                           zFract="0.24944937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65485"
                           xFract="0.31874013"
                           y3="0.62225"
                           yFract="0.06936827"
                           z3="5.5368"
                           zFract="0.24947251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93657"
                           xFract="0.31855439"
                           y3="2.85672"
                           yFract="0.3184664"
                           z3="5.64457"
                           zFract="0.24712359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20063"
                           xFract="0.14202399"
                           y3="1.27314"
                           yFract="0.14192931"
                           z3="7.54044"
                           zFract="0.34705243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51904"
                           xFract="0.14446694"
                           y3="3.52414"
                           yFract="0.3928702"
                           z3="7.75769"
                           zFract="0.34973197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80851"
                           xFract="0.39285071"
                           y3="1.29588"
                           yFract="0.14446436"
                           z3="7.7591"
                           zFract="0.34979911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08782"
                           xFract="0.39281739"
                           y3="3.52341"
                           yFract="0.39278882"
                           z3="7.91607"
                           zFract="0.3497885"/>
                     <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"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63986"
                           xFract="0.06946299"
                           y3="5.08512"
                           yFract="0.56688784"
                           z3="5.69292"
                           zFract="0.24942328"/>
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                           id="a26"
                           x3="4.92357"
                           xFract="0.06840841"
                           y3="7.3387"
                           yFract="0.81811635"
                           z3="5.82931"
                           zFract="0.24838612"/>
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                           id="a27"
                           x3="6.21588"
                           xFract="0.31846221"
                           y3="5.08531"
                           yFract="0.56690902"
                           z3="5.84963"
                           zFract="0.24937863"/>
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                           id="a28"
                           x3="7.50986"
                           xFract="0.31834373"
                           y3="7.33991"
                           yFract="0.81825124"
                           z3="5.98824"
                           zFract="0.24841481"/>
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                           id="a29"
                           x3="4.7995"
                           xFract="0.14187263"
                           y3="5.79979"
                           yFract="0.64655907"
                           z3="7.86237"
                           zFract="0.34717222"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0900"
                           xFract="0.14375173"
                           y3="8.01236"
                           yFract="0.89321579"
                           z3="8.01611"
                           zFract="0.34700201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38608"
                           xFract="0.39359576"
                           y3="5.76931"
                           yFract="0.64316116"
                           z3="8.01583"
                           zFract="0.3469951"/>
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                           id="a32"
                           x3="8.67527"
                           xFract="0.39353403"
                           y3="8.01455"
                           yFract="0.89345993"
                           z3="8.17607"
                           zFract="0.34708057"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.2224"
                           xFract="0.56689339"
                           y3="0.62293"
                           yFract="0.06944407"
                           z3="5.69344"
                           zFract="0.24944819"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5055"
                           xFract="0.56691823"
                           y3="2.85601"
                           yFract="0.31838724"
                           z3="5.84971"
                           zFract="0.24938437"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81629"
                           xFract="0.81820586"
                           y3="0.61257"
                           yFract="0.06828914"
                           z3="5.82908"
                           zFract="0.24837616"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10549"
                           xFract="0.81837999"
                           y3="2.85358"
                           yFract="0.31811635"
                           z3="5.98854"
                           zFract="0.2484319"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42011"
                           xFract="0.646627"
                           y3="1.27198"
                           yFract="0.1418"
                           z3="7.86256"
                           zFract="0.34718132"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6821"
                           xFract="0.6432724"
                           y3="3.52917"
                           yFract="0.39343094"
                           z3="8.01685"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="1.05984"
                           xFract="0.06842891"
                           y3="0.61263"
                           yFract="0.06829583"
                           z3="5.35382"
                           zFract="0.24834908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36045"
                           xFract="0.06946443"
                           y3="2.85799"
                           yFract="0.31860797"
                           z3="5.53533"
                           zFract="0.24940428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6547"
                           xFract="0.3187223"
                           y3="0.62231"
                           yFract="0.06937496"
                           z3="5.53579"
                           zFract="0.24942522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93611"
                           xFract="0.31850715"
                           y3="2.85677"
                           yFract="0.31847197"
                           z3="5.64573"
                           zFract="0.24717953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2010"
                           xFract="0.14204976"
                           y3="1.27332"
                           yFract="0.14194938"
                           z3="7.54029"
                           zFract="0.34704399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51848"
                           xFract="0.14443169"
                           y3="3.5238"
                           yFract="0.3928323"
                           z3="7.75735"
                           zFract="0.34971812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80824"
                           xFract="0.39286015"
                           y3="1.29524"
                           yFract="0.14439302"
                           z3="7.75824"
                           zFract="0.34976041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08778"
                           xFract="0.39281963"
                           y3="3.5233"
                           yFract="0.39277656"
                           z3="7.91489"
                           zFract="0.34973316"/>
                     <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="3.6388"
                           xFract="0.06940162"
                           y3="5.08438"
                           yFract="0.56680535"
                           z3="5.6918"
                           zFract="0.24937476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92335"
                           xFract="0.06834605"
                           y3="7.33944"
                           yFract="0.81819884"
                           z3="5.82916"
                           zFract="0.24837845"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21628"
                           xFract="0.31855307"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.84928"
                           zFract="0.24936255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50991"
                           xFract="0.31833801"
                           y3="7.3401"
                           yFract="0.81827242"
                           z3="5.98807"
                           zFract="0.24840634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79945"
                           xFract="0.14185946"
                           y3="5.79994"
                           yFract="0.64657579"
                           z3="7.86157"
                           zFract="0.3471344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08936"
                           xFract="0.14368653"
                           y3="8.01242"
                           yFract="0.89322248"
                           z3="8.0164"
                           zFract="0.34701743"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3856"
                           xFract="0.39358435"
                           y3="5.76868"
                           yFract="0.64309093"
                           z3="8.01547"
                           zFract="0.34698056"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6753"
                           xFract="0.39351028"
                           y3="8.01503"
                           yFract="0.89351344"
                           z3="8.17487"
                           zFract="0.34702311"/>
                     <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="6.22147"
                           xFract="0.56684625"
                           y3="0.62216"
                           yFract="0.06935823"
                           z3="5.69217"
                           zFract="0.24939228"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50518"
                           xFract="0.56683788"
                           y3="2.8569"
                           yFract="0.31848646"
                           z3="5.84941"
                           zFract="0.24936966"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81661"
                           xFract="0.81826455"
                           y3="0.61207"
                           yFract="0.0682334"
                           z3="5.82913"
                           zFract="0.24837843"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10575"
                           xFract="0.81838124"
                           y3="2.85401"
                           yFract="0.31816429"
                           z3="5.98835"
                           zFract="0.24842148"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42037"
                           xFract="0.64665768"
                           y3="1.27188"
                           yFract="0.14178885"
                           z3="7.86187"
                           zFract="0.3471482"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68154"
                           xFract="0.64322326"
                           y3="3.52908"
                           yFract="0.39342091"
                           z3="8.01595"
                           zFract="0.34700412"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98154"
                           xFract="0.89342567"
                           y3="1.2864"
                           yFract="0.14340753"
                           z3="8.01651"
                           zFract="0.34702488"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27151"
                           xFract="0.89360816"
                           y3="3.5286"
                           yFract="0.3933674"
                           z3="8.17409"
                           zFract="0.34698777"/>
                     <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="8.80714"
                           xFract="0.56833208"
                           y3="5.09635"
                           yFract="0.56813976"
                           z3="5.99331"
                           zFract="0.24865754"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09502"
                           xFract="0.56829421"
                           y3="7.33888"
                           yFract="0.81813642"
                           z3="6.15154"
                           zFract="0.24865655"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39254"
                           xFract="0.81824523"
                           y3="5.09641"
                           yFract="0.56814645"
                           z3="6.15109"
                           zFract="0.2486365"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68112"
                           xFract="0.81823504"
                           y3="7.33966"
                           yFract="0.81822337"
                           z3="6.3036"
                           zFract="0.24836259"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96995"
                           xFract="0.64333825"
                           y3="5.76978"
                           yFract="0.64321356"
                           z3="8.1784"
                           zFract="0.34720363"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25556"
                           xFract="0.6429449"
                           y3="8.01476"
                           yFract="0.89348334"
                           z3="8.33115"
                           zFract="0.34694672"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55602"
                           xFract="0.8934822"
                           y3="5.76685"
                           yFract="0.64288692"
                           z3="8.33032"
                           zFract="0.34690935"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84183"
                           xFract="0.89315538"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.49058"
                           zFract="0.34700738"/>
                     <atom elementType="H"
                           id="a65"
                           x3="4.7496"
                           xFract="0.30646283"
                           y3="2.7490"
                           yFract="0.3064578"
                           z3="8.74904"
                           zFract="0.39421749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 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"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
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                     <bond atomRefs2="a8 a38" order="S"/>
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                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a65" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="65">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="65">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="65">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="65">-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="65">0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.92473050</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.94105833</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.93017311</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6081</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1564428E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05984"
                        xFract="0.06842891"
                        y3="0.61263"
                        yFract="0.06829583"
                        z3="5.35382"
                        zFract="0.24834908"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36045"
                        xFract="0.06946443"
                        y3="2.85799"
                        yFract="0.31860797"
                        z3="5.53533"
                        zFract="0.24940428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6547"
                        xFract="0.3187223"
                        y3="0.62231"
                        yFract="0.06937496"
                        z3="5.53579"
                        zFract="0.24942522"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93611"
                        xFract="0.31850715"
                        y3="2.85677"
                        yFract="0.31847197"
                        z3="5.64573"
                        zFract="0.24717953"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2010"
                        xFract="0.14204976"
                        y3="1.27332"
                        yFract="0.14194938"
                        z3="7.54029"
                        zFract="0.34704399"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51848"
                        xFract="0.14443169"
                        y3="3.5238"
                        yFract="0.3928323"
                        z3="7.75735"
                        zFract="0.34971812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80824"
                        xFract="0.39286015"
                        y3="1.29524"
                        yFract="0.14439302"
                        z3="7.75824"
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                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" 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="HCu64">
                  <atomArray count="1 64" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
