<?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">2025-08-18T22:07:33.000</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"
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                  <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="3.53937601"
                        xFract="0.226648"
                        y3="2.07962923"
                        yFract="0.23183652"
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               <bondArray>
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                  <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="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="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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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                        yFract="0.3913685"
                        z3="8.12739161"
                        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="3.53937597"
                        xFract="0.226648"
                        y3="2.07962921"
                        yFract="0.23183652"
                        z3="8.84191204"
                        zFract="0.40320641"/>
               </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 a65" 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>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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="1.0777"
                           xFract="0.06967999"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.38474"
                           zFract="0.24974111"/>
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                           id="a10"
                           x3="2.35789"
                           xFract="0.06972397"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.53171"
                           zFract="0.24925623"/>
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                           id="a11"
                           x3="3.64682"
                           xFract="0.31794559"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53218"
                           zFract="0.2492773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92816"
                           xFract="0.31807851"
                           y3="2.85065"
                           yFract="0.31778971"
                           z3="5.68003"
                           zFract="0.24882992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18149"
                           xFract="0.1409235"
                           y3="1.25964"
                           yFract="0.14042434"
                           z3="7.59456"
                           zFract="0.34968194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52211"
                           xFract="0.14294172"
                           y3="3.55695"
                           yFract="0.39652785"
                           z3="7.74138"
                           zFract="0.34889931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83938"
                           xFract="0.39673713"
                           y3="1.27963"
                           yFract="0.14265282"
                           z3="7.74191"
                           zFract="0.34892667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13106"
                           xFract="0.39576382"
                           y3="3.54562"
                           yFract="0.39526479"
                           z3="7.83659"
                           zFract="0.34587919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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="3.61607"
                           xFract="0.06716556"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.71705"
                           zFract="0.25062971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9207"
                           xFract="0.06813876"
                           y3="7.33856"
                           yFract="0.81810074"
                           z3="5.81818"
                           zFract="0.24786986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22011"
                           xFract="0.31840408"
                           y3="5.09372"
                           yFract="0.56784657"
                           z3="5.81837"
                           zFract="0.24787849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50783"
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07724"
                           xFract="0.06965552"
                           y3="0.62083"
                           yFract="0.06920997"
                           z3="5.38642"
                           zFract="0.24982225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35693"
                           xFract="0.06961173"
                           y3="2.84921"
                           yFract="0.31762918"
                           z3="5.53269"
                           zFract="0.24930462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64654"
                           xFract="0.31796739"
                           y3="0.6217"
                           yFract="0.06930695"
                           z3="5.53319"
                           zFract="0.2493272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92887"
                           xFract="0.31811771"
                           y3="2.85118"
                           yFract="0.3178488"
                           z3="5.68113"
                           zFract="0.24887885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19237"
                           xFract="0.14157316"
                           y3="1.26688"
                           yFract="0.14123145"
                           z3="7.59109"
                           zFract="0.34947484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52144"
                           xFract="0.1432318"
                           y3="3.55056"
                           yFract="0.3958155"
                           z3="7.74471"
                           zFract="0.34906892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8348"
                           xFract="0.3961478"
                           y3="1.28227"
                           yFract="0.14294712"
                           z3="7.74659"
                           zFract="0.34915614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12715"
                           xFract="0.39564131"
                           y3="3.54102"
                           yFract="0.39475198"
                           z3="7.8247"
                           zFract="0.34533754"/>
                     <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="3.61705"
                           xFract="0.06727084"
                           y3="5.08489"
                           yFract="0.5668622"
                           z3="5.71801"
                           zFract="0.25067246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9209"
                           xFract="0.06814587"
                           y3="7.33878"
                           yFract="0.81812527"
                           z3="5.82007"
                           zFract="0.24795803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2199"
                           xFract="0.31836657"
                           y3="5.09403"
                           yFract="0.56788113"
                           z3="5.82043"
                           zFract="0.2479757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50741"
                           xFract="0.31826572"
                           y3="7.33705"
                           yFract="0.81793241"
                           z3="5.98353"
                           zFract="0.24820458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81882"
                           xFract="0.14490134"
                           y3="5.77888"
                           yFract="0.64422803"
                           z3="7.82463"
                           zFract="0.34537197"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07979"
                           xFract="0.14334675"
                           y3="8.00188"
                           yFract="0.89204748"
                           z3="7.98214"
                           zFract="0.3454473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38139"
                           xFract="0.3935761"
                           y3="5.7615"
                           yFract="0.64229051"
                           z3="7.9887"
                           zFract="0.3457425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65139"
                           xFract="0.3918493"
                           y3="8.00332"
                           yFract="0.89220801"
                           z3="8.11466"
                           zFract="0.34427278"/>
                     <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="6.21217"
                           xFract="0.56712731"
                           y3="0.60091"
                           yFract="0.06698929"
                           z3="5.7180"
                           zFract="0.25067248"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51684"
                           xFract="0.56816212"
                           y3="2.85335"
                           yFract="0.31809071"
                           z3="5.82049"
                           zFract="0.24797838"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81634"
                           xFract="0.81843226"
                           y3="0.60858"
                           yFract="0.06784434"
                           z3="5.82011"
                           zFract="0.24795975"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10356"
                           xFract="0.81830282"
                           y3="2.85161"
                           yFract="0.31789673"
                           z3="5.98361"
                           zFract="0.24820831"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41314"
                           xFract="0.64442503"
                           y3="1.2995"
                           yFract="0.14486792"
                           z3="7.83549"
                           zFract="0.34587913"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67427"
                           xFract="0.64315634"
                           y3="3.51763"
                           yFract="0.39214447"
                           z3="7.99612"
                           zFract="0.34610924"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97027"
                           xFract="0.89246454"
                           y3="1.28409"
                           yFract="0.14315002"
                           z3="7.99287"
                           zFract="0.34594664"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25245"
                           xFract="0.89290745"
                           y3="3.50804"
                           yFract="0.39107538"
                           z3="8.11289"
                           zFract="0.34419155"/>
                     <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="8.82577"
                           xFract="0.5696004"
                           y3="5.10594"
                           yFract="0.56920885"
                           z3="6.01918"
                           zFract="0.24980752"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10665"
                           xFract="0.56969163"
                           y3="7.33396"
                           yFract="0.81758794"
                           z3="6.16682"
                           zFract="0.24935166"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39589"
                           xFract="0.81795099"
                           y3="5.10754"
                           yFract="0.56938722"
                           z3="6.1671"
                           zFract="0.24936311"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67742"
                           xFract="0.81808674"
                           y3="7.33589"
                           yFract="0.81780309"
                           z3="6.31551"
                           zFract="0.24894112"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9276"
                           xFract="0.64053283"
                           y3="5.74658"
                           yFract="0.64062723"
                           z3="8.20164"
                           zFract="0.34846034"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27241"
                           xFract="0.64297495"
                           y3="8.04355"
                           yFract="0.89669284"
                           z3="8.36716"
                           zFract="0.34854788"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58908"
                           xFract="0.89679288"
                           y3="5.76478"
                           yFract="0.64265616"
                           z3="8.36387"
                           zFract="0.34839929"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87919"
                           xFract="0.89567336"
                           y3="8.03067"
                           yFract="0.89525698"
                           z3="8.44667"
                           zFract="0.34479636"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.53941"
                           xFract="0.22666457"
                           y3="2.07939"
                           yFract="0.23180985"
                           z3="8.83698"
                           zFract="0.40297417"/>
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                     <bond atomRefs2="a50 a51" 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="a54 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" 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.4">
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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"
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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"
                           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="1.07724"
                           xFract="0.06965552"
                           y3="0.62083"
                           yFract="0.06920997"
                           z3="5.38642"
                           zFract="0.24982225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35693"
                           xFract="0.06961173"
                           y3="2.84921"
                           yFract="0.31762918"
                           z3="5.53269"
                           zFract="0.24930462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64654"
                           xFract="0.31796739"
                           y3="0.6217"
                           yFract="0.06930695"
                           z3="5.53319"
                           zFract="0.2493272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92887"
                           xFract="0.31811771"
                           y3="2.85118"
                           yFract="0.3178488"
                           z3="5.68113"
                           zFract="0.24887885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19237"
                           xFract="0.14157316"
                           y3="1.26688"
                           yFract="0.14123145"
                           z3="7.59109"
                           zFract="0.34947484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52144"
                           xFract="0.1432318"
                           y3="3.55056"
                           yFract="0.3958155"
                           z3="7.74471"
                           zFract="0.34906892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8348"
                           xFract="0.3961478"
                           y3="1.28227"
                           yFract="0.14294712"
                           z3="7.74659"
                           zFract="0.34915614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12715"
                           xFract="0.39564131"
                           y3="3.54102"
                           yFract="0.39475198"
                           z3="7.8247"
                           zFract="0.34533754"/>
                     <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"/>
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                           id="a25"
                           x3="3.61705"
                           xFract="0.06727084"
                           y3="5.08489"
                           yFract="0.5668622"
                           z3="5.71801"
                           zFract="0.25067246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9209"
                           xFract="0.06814587"
                           y3="7.33878"
                           yFract="0.81812527"
                           z3="5.82007"
                           zFract="0.24795803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2199"
                           xFract="0.31836657"
                           y3="5.09403"
                           yFract="0.56788113"
                           z3="5.82043"
                           zFract="0.2479757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50741"
                           xFract="0.31826572"
                           y3="7.33705"
                           yFract="0.81793241"
                           z3="5.98353"
                           zFract="0.24820458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81882"
                           xFract="0.14490134"
                           y3="5.77888"
                           yFract="0.64422803"
                           z3="7.82463"
                           zFract="0.34537197"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07979"
                           xFract="0.14334675"
                           y3="8.00188"
                           yFract="0.89204748"
                           z3="7.98214"
                           zFract="0.3454473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38139"
                           xFract="0.3935761"
                           y3="5.7615"
                           yFract="0.64229051"
                           z3="7.9887"
                           zFract="0.3457425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65139"
                           xFract="0.3918493"
                           y3="8.00332"
                           yFract="0.89220801"
                           z3="8.11466"
                           zFract="0.34427278"/>
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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="6.21217"
                           xFract="0.56712731"
                           y3="0.60091"
                           yFract="0.06698929"
                           z3="5.7180"
                           zFract="0.25067248"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51684"
                           xFract="0.56816212"
                           y3="2.85335"
                           yFract="0.31809071"
                           z3="5.82049"
                           zFract="0.24797838"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81634"
                           xFract="0.81843226"
                           y3="0.60858"
                           yFract="0.06784434"
                           z3="5.82011"
                           zFract="0.24795975"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10356"
                           xFract="0.81830282"
                           y3="2.85161"
                           yFract="0.31789673"
                           z3="5.98361"
                           zFract="0.24820831"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41314"
                           xFract="0.64442503"
                           y3="1.2995"
                           yFract="0.14486792"
                           z3="7.83549"
                           zFract="0.34587913"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67427"
                           xFract="0.64315634"
                           y3="3.51763"
                           yFract="0.39214447"
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                           z3="7.99287"
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                     <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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07743"
                           xFract="0.069665"
                           y3="0.62099"
                           yFract="0.0692278"
                           z3="5.38571"
                           zFract="0.24978796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35734"
                           xFract="0.06965969"
                           y3="2.84906"
                           yFract="0.31761246"
                           z3="5.53227"
                           zFract="0.24928389"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64665"
                           xFract="0.31795692"
                           y3="0.62208"
                           yFract="0.06934932"
                           z3="5.53276"
                           zFract="0.24930597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92857"
                           xFract="0.31810093"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.68066"
                           zFract="0.24885793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18774"
                           xFract="0.14129664"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.59257"
                           zFract="0.34956313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52173"
                           xFract="0.14310879"
                           y3="3.55328"
                           yFract="0.39611872"
                           z3="7.74329"
                           zFract="0.34899659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83675"
                           xFract="0.39639849"
                           y3="1.28115"
                           yFract="0.14282227"
                           z3="7.74459"
                           zFract="0.34905808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12882"
                           xFract="0.39569389"
                           y3="3.54298"
                           yFract="0.39497048"
                           z3="7.82977"
                           zFract="0.3455685"/>
                     <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="3.61664"
                           xFract="0.06722677"
                           y3="5.08497"
                           yFract="0.56687112"
                           z3="5.7176"
                           zFract="0.25065418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92082"
                           xFract="0.06814369"
                           y3="7.33868"
                           yFract="0.81811412"
                           z3="5.81926"
                           zFract="0.24792024"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21999"
                           xFract="0.31838249"
                           y3="5.0939"
                           yFract="0.56786663"
                           z3="5.81955"
                           zFract="0.24793417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50759"
                           xFract="0.31828479"
                           y3="7.33702"
                           yFract="0.81792906"
                           z3="5.98295"
                           zFract="0.24817677"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82074"
                           xFract="0.14499087"
                           y3="5.78061"
                           yFract="0.64442089"
                           z3="7.83512"
                           zFract="0.34585814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08002"
                           xFract="0.14342951"
                           y3="8.00079"
                           yFract="0.89192597"
                           z3="7.99607"
                           zFract="0.34610525"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37723"
                           xFract="0.39302571"
                           y3="5.76417"
                           yFract="0.64258816"
                           z3="7.99974"
                           zFract="0.34627058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64955"
                           xFract="0.39184969"
                           y3="8.00011"
                           yFract="0.89185016"
                           z3="8.12009"
                           zFract="0.34453947"/>
                     <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="6.21211"
                           xFract="0.56714427"
                           y3="0.6005"
                           yFract="0.06694358"
                           z3="5.7176"
                           zFract="0.25065448"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51676"
                           xFract="0.56815217"
                           y3="2.85339"
                           yFract="0.31809517"
                           z3="5.81951"
                           zFract="0.24793234"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81622"
                           xFract="0.8184201"
                           y3="0.60859"
                           yFract="0.06784545"
                           z3="5.81937"
                           zFract="0.24792519"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10365"
                           xFract="0.81830542"
                           y3="2.85172"
                           yFract="0.317909"
                           z3="5.9830"
                           zFract="0.24817911"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41575"
                           xFract="0.64471675"
                           y3="1.29879"
                           yFract="0.14478877"
                           z3="7.84135"
                           zFract="0.34614908"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67513"
                           xFract="0.64331999"
                           y3="3.51618"
                           yFract="0.39198282"
                           z3="8.00409"
                           zFract="0.34648497"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96913"
                           xFract="0.89238822"
                           y3="1.28348"
                           yFract="0.14308201"
                           z3="8.00213"
                           zFract="0.34638755"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24843"
                           xFract="0.89245666"
                           y3="3.50916"
                           yFract="0.39120024"
                           z3="8.11907"
                           zFract="0.34449266"/>
                     <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="8.82621"
                           xFract="0.56963404"
                           y3="5.1061"
                           yFract="0.56922669"
                           z3="6.01861"
                           zFract="0.24977911"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10679"
                           xFract="0.56970461"
                           y3="7.33397"
                           yFract="0.81758905"
                           z3="6.16597"
                           zFract="0.24931116"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3959"
                           xFract="0.81794807"
                           y3="5.10761"
                           yFract="0.56939502"
                           z3="6.16633"
                           zFract="0.24932666"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67736"
                           xFract="0.81808371"
                           y3="7.33584"
                           yFract="0.81779752"
                           z3="6.3145"
                           zFract="0.24889375"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92888"
                           xFract="0.64069987"
                           y3="5.7458"
                           yFract="0.64054028"
                           z3="8.21273"
                           zFract="0.34898083"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2719"
                           xFract="0.64296064"
                           y3="8.04292"
                           yFract="0.89662261"
                           z3="8.37028"
                           zFract="0.34869751"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58883"
                           xFract="0.89676927"
                           y3="5.76477"
                           yFract="0.64265505"
                           z3="8.36862"
                           zFract="0.34862398"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8796"
                           xFract="0.89571133"
                           y3="8.0307"
                           yFract="0.89526033"
                           z3="8.45648"
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                  <formula concise="HCu64">
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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"
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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"
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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"
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                           yFract="0.49343384"
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                           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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                           xFract="0.06966167"
                           y3="0.62105"
                           yFract="0.06923449"
                           z3="5.38519"
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                           xFract="0.06963078"
                           y3="2.84925"
                           yFract="0.31763364"
                           z3="5.53099"
                           zFract="0.24922377"/>
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                           x3="3.64671"
                           xFract="0.31797605"
                           y3="0.62184"
                           yFract="0.06932256"
                           z3="5.53156"
                           zFract="0.24924962"/>
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                           xFract="0.31812172"
                           y3="2.85116"
                           yFract="0.31784657"
                           z3="5.67971"
                           zFract="0.24881185"/>
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                           xFract="0.14154976"
                           y3="1.26617"
                           yFract="0.1411523"
                           z3="7.59489"
                           zFract="0.34965707"/>
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                           xFract="0.14334852"
                           y3="3.54858"
                           yFract="0.39559477"
                           z3="7.74638"
                           zFract="0.34915076"/>
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                           id="a15"
                           x3="4.83255"
                           xFract="0.39586811"
                           y3="1.28339"
                           yFract="0.14307198"
                           z3="7.74767"
                           zFract="0.34921168"/>
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                           id="a16"
                           x3="6.12827"
                           xFract="0.39565683"
                           y3="3.54269"
                           yFract="0.39493815"
                           z3="7.82995"
                           zFract="0.34557906"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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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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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           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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                           y3="5.08445"
                           yFract="0.56681315"
                           z3="5.71629"
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                           x3="4.92101"
                           xFract="0.06815762"
                           y3="7.33876"
                           yFract="0.81812304"
                           z3="5.81864"
                           zFract="0.24789032"/>
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                           x3="6.2200"
                           xFract="0.31837679"
                           y3="5.09402"
                           yFract="0.56788001"
                           z3="5.81949"
                           zFract="0.24793111"/>
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                           x3="7.50748"
                           xFract="0.31827526"
                           y3="7.3370"
                           yFract="0.81792683"
                           z3="5.98235"
                           zFract="0.24814883"/>
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                           x3="4.82023"
                           xFract="0.14495656"
                           y3="5.78034"
                           yFract="0.64439079"
                           z3="7.83508"
                           zFract="0.34585818"/>
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                           x3="6.08035"
                           xFract="0.14343642"
                           y3="8.00124"
                           yFract="0.89197613"
                           z3="7.99565"
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                           x3="7.37755"
                           xFract="0.39305498"
                           y3="5.7642"
                           yFract="0.6425915"
                           z3="7.99962"
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                     <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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                           z3="5.52797"
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                           z3="7.60186"
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                           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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="5.8193"
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                           yFract="0.81791903"
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                           z3="7.83498"
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                           yFract="0.89212663"
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                           y3="5.76426"
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                           z3="7.99927"
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                           y3="7.99968"
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                           z3="8.12551"
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                     <bond atomRefs2="a50 a51" 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="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07739"
                           xFract="0.06962671"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38054"
                           zFract="0.24954328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35548"
                           xFract="0.06937606"
                           y3="2.85093"
                           yFract="0.31782093"
                           z3="5.51942"
                           zFract="0.24868026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64719"
                           xFract="0.31814128"
                           y3="0.6197"
                           yFract="0.06908399"
                           z3="5.52079"
                           zFract="0.24874401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9319"
                           xFract="0.31831232"
                           y3="2.85295"
                           yFract="0.31804612"
                           z3="5.67108"
                           zFract="0.2483933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22756"
                           xFract="0.14382807"
                           y3="1.28753"
                           yFract="0.14353351"
                           z3="7.6158"
                           zFract="0.35050388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51955"
                           xFract="0.14550913"
                           y3="3.50626"
                           yFract="0.39087694"
                           z3="7.77424"
                           zFract="0.35054069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79474"
                           xFract="0.39108927"
                           y3="1.30363"
                           yFract="0.14532833"
                           z3="7.77535"
                           zFract="0.35059208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12333"
                           xFract="0.39532647"
                           y3="3.54004"
                           yFract="0.39464273"
                           z3="7.83162"
                           zFract="0.34567648"/>
                     <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="3.6241"
                           xFract="0.06823665"
                           y3="5.07977"
                           yFract="0.56629143"
                           z3="5.70453"
                           zFract="0.25002509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92278"
                           xFract="0.06829262"
                           y3="7.33941"
                           yFract="0.8181955"
                           z3="5.81307"
                           zFract="0.24762151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22004"
                           xFract="0.31832068"
                           y3="5.0951"
                           yFract="0.56800041"
                           z3="5.81891"
                           zFract="0.24790184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50654"
                           xFract="0.31819606"
                           y3="7.33679"
                           yFract="0.81790342"
                           z3="5.97697"
                           zFract="0.24789823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8157"
                           xFract="0.14465528"
                           y3="5.77788"
                           yFract="0.64411655"
                           z3="7.83478"
                           zFract="0.34586121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08336"
                           xFract="0.14350248"
                           y3="8.00529"
                           yFract="0.89242763"
                           z3="7.99188"
                           zFract="0.34589054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38039"
                           xFract="0.3933184"
                           y3="5.7644"
                           yFract="0.6426138"
                           z3="7.99858"
                           zFract="0.34620638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66261"
                           xFract="0.39317155"
                           y3="7.99904"
                           yFract="0.89173088"
                           z3="8.13364"
                           zFract="0.34514245"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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="6.21179"
                           xFract="0.56659635"
                           y3="0.60981"
                           yFract="0.06798146"
                           z3="5.70546"
                           zFract="0.25006746"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51813"
                           xFract="0.56832569"
                           y3="2.85265"
                           yFract="0.31801267"
                           z3="5.81945"
                           zFract="0.24792679"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81759"
                           xFract="0.81844925"
                           y3="0.61045"
                           yFract="0.06805281"
                           z3="5.81458"
                           zFract="0.24769228"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10258"
                           xFract="0.81825252"
                           y3="2.85081"
                           yFract="0.31780755"
                           z3="5.97769"
                           zFract="0.24793335"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41077"
                           xFract="0.64442472"
                           y3="1.29538"
                           yFract="0.14440862"
                           z3="7.84269"
                           zFract="0.34623233"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67749"
                           xFract="0.64341707"
                           y3="3.51854"
                           yFract="0.39224592"
                           z3="8.00382"
                           zFract="0.34646148"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97419"
                           xFract="0.89285013"
                           y3="1.28397"
                           yFract="0.14313664"
                           z3="7.99895"
                           zFract="0.3462222"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25326"
                           xFract="0.89222553"
                           y3="3.52173"
                           yFract="0.39260154"
                           z3="8.13253"
                           zFract="0.34509236"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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.11">
                  <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="1.07869"
                           xFract="0.06969017"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.37991"
                           zFract="0.24950795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35428"
                           xFract="0.06920231"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51477"
                           zFract="0.24846274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6474"
                           xFract="0.31824377"
                           y3="0.61822"
                           yFract="0.068919"
                           z3="5.51651"
                           zFract="0.24854407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93302"
                           xFract="0.31838282"
                           y3="2.85363"
                           yFract="0.31812192"
                           z3="5.66764"
                           zFract="0.24822674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23946"
                           xFract="0.14458133"
                           y3="1.29468"
                           yFract="0.14433059"
                           z3="7.62394"
                           zFract="0.3508414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51758"
                           xFract="0.14573352"
                           y3="3.49879"
                           yFract="0.39004419"
                           z3="7.78241"
                           zFract="0.35094406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78571"
                           xFract="0.39004147"
                           y3="1.30678"
                           yFract="0.14567949"
                           z3="7.78457"
                           zFract="0.3510476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12133"
                           xFract="0.3951759"
                           y3="3.53927"
                           yFract="0.39455689"
                           z3="7.83326"
                           zFract="0.34576086"/>
                     <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="3.6270"
                           xFract="0.06873188"
                           y3="5.0759"
                           yFract="0.56586"
                           z3="5.70144"
                           zFract="0.2498775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92312"
                           xFract="0.06829883"
                           y3="7.33989"
                           yFract="0.81824901"
                           z3="5.81139"
                           zFract="0.24754051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22008"
                           xFract="0.31829567"
                           y3="5.09562"
                           yFract="0.56805838"
                           z3="5.81904"
                           zFract="0.24790699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50692"
                           xFract="0.31822002"
                           y3="7.33702"
                           yFract="0.81792906"
                           z3="5.97554"
                           zFract="0.24782932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81181"
                           xFract="0.14441419"
                           y3="5.77545"
                           yFract="0.64384565"
                           z3="7.83602"
                           zFract="0.34593496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08585"
                           xFract="0.14355104"
                           y3="8.00875"
                           yFract="0.89281335"
                           z3="7.99233"
                           zFract="0.3458988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38194"
                           xFract="0.39341325"
                           y3="5.76539"
                           yFract="0.64272416"
                           z3="7.99979"
                           zFract="0.34625731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66799"
                           xFract="0.39373492"
                           y3="7.99826"
                           yFract="0.89164392"
                           z3="8.14076"
                           zFract="0.34546393"/>
                     <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="6.21013"
                           xFract="0.566181"
                           y3="0.6144"
                           yFract="0.06849315"
                           z3="5.70285"
                           zFract="0.24994152"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51875"
                           xFract="0.56840506"
                           y3="2.8523"
                           yFract="0.31797366"
                           z3="5.8199"
                           zFract="0.2479468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81802"
                           xFract="0.81847026"
                           y3="0.61082"
                           yFract="0.06809405"
                           z3="5.8135"
                           zFract="0.2476395"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10284"
                           xFract="0.81826932"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.97658"
                           zFract="0.24788002"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40665"
                           xFract="0.64417251"
                           y3="1.29275"
                           yFract="0.14411543"
                           z3="7.84378"
                           zFract="0.3463"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67943"
                           xFract="0.64351852"
                           y3="3.52009"
                           yFract="0.39241871"
                           z3="8.00483"
                           zFract="0.34650092"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97819"
                           xFract="0.89323012"
                           y3="1.28409"
                           yFract="0.14315002"
                           z3="7.99904"
                           zFract="0.3462147"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25487"
                           xFract="0.89206907"
                           y3="3.52735"
                           yFract="0.39322805"
                           z3="8.13979"
                           zFract="0.34542064"/>
                     <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="8.81659"
                           xFract="0.56905342"
                           y3="5.09981"
                           yFract="0.56852548"
                           z3="5.99829"
                           zFract="0.2488593"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10515"
                           xFract="0.56939781"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.16412"
                           zFract="0.2492242"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39695"
                           xFract="0.81821061"
                           y3="5.10471"
                           yFract="0.56907173"
                           z3="6.16432"
                           zFract="0.2492337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67917"
                           xFract="0.81817094"
                           y3="7.33742"
                           yFract="0.81797366"
                           z3="6.31298"
                           zFract="0.24881422"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96105"
                           xFract="0.64280001"
                           y3="5.76398"
                           yFract="0.64256698"
                           z3="8.19647"
                           zFract="0.34809099"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26766"
                           xFract="0.64398571"
                           y3="8.01708"
                           yFract="0.89374197"
                           z3="8.35625"
                           zFract="0.34809139"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56394"
                           xFract="0.89382908"
                           y3="5.77439"
                           yFract="0.64372748"
                           z3="8.35352"
                           zFract="0.34796778"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85844"
                           xFract="0.89429286"
                           y3="8.01941"
                           yFract="0.89400172"
                           z3="8.46597"
                           zFract="0.34578502"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.53806"
                           xFract="0.22692501"
                           y3="2.07235"
                           yFract="0.23102503"
                           z3="8.74349"
                           zFract="0.3985818"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                  <formula concise="HCu64">
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                     <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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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           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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                           x3="1.08263"
                           xFract="0.06991388"
                           y3="0.62556"
                           yFract="0.06973726"
                           z3="5.38232"
                           zFract="0.24960549"/>
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                           xFract="0.06891655"
                           y3="2.85353"
                           yFract="0.31811078"
                           z3="5.51148"
                           zFract="0.24831096"/>
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                           x3="3.64759"
                           xFract="0.31839819"
                           y3="0.61577"
                           yFract="0.06864588"
                           z3="5.51363"
                           zFract="0.24841183"/>
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                           x3="4.93363"
                           xFract="0.31842068"
                           y3="2.85401"
                           yFract="0.31816429"
                           z3="5.66529"
                           zFract="0.24811354"/>
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                           x3="2.24209"
                           xFract="0.14473838"
                           y3="1.29643"
                           yFract="0.14452568"
                           z3="7.62909"
                           zFract="0.35107371"/>
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                           x3="3.51346"
                           xFract="0.14441123"
                           y3="3.51543"
                           yFract="0.39189921"
                           z3="7.78121"
                           zFract="0.35087158"/>
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                           xFract="0.39130897"
                           y3="1.29755"
                           yFract="0.14465053"
                           z3="7.7867"
                           zFract="0.3511409"/>
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                           xFract="0.39503156"
                           y3="3.53938"
                           yFract="0.39456915"
                           z3="7.83662"
                           zFract="0.34592322"/>
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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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                           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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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.06863"
                           yFract="0.56504954"
                           z3="5.70302"
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                           xFract="0.06819266"
                           y3="7.34074"
                           yFract="0.81834377"
                           z3="5.81147"
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                           xFract="0.31827521"
                           y3="5.09618"
                           yFract="0.56812081"
                           z3="5.81996"
                           zFract="0.24794911"/>
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                           x3="7.50891"
                           xFract="0.3183613"
                           y3="7.33794"
                           yFract="0.81803162"
                           z3="5.97623"
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                           x3="4.80433"
                           xFract="0.1439688"
                           y3="5.77045"
                           yFract="0.64328825"
                           z3="7.84003"
                           zFract="0.34615396"/>
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                           x3="6.09055"
                           xFract="0.14363608"
                           y3="8.0154"
                           yFract="0.89355469"
                           z3="7.99713"
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                           x3="7.38397"
                           xFract="0.39345344"
                           y3="5.7682"
                           yFract="0.64303742"
                           z3="8.00439"
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                           x3="8.67327"
                           xFract="0.39432527"
                           y3="7.99682"
                           yFract="0.89148339"
                           z3="8.15086"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <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"/>
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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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.0862"
                           xFract="0.07011626"
                           y3="0.62813"
                           yFract="0.07002377"
                           z3="5.3845"
                           zFract="0.24969368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35035"
                           xFract="0.06865693"
                           y3="2.85495"
                           yFract="0.31826908"
                           z3="5.50851"
                           zFract="0.24817395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64775"
                           xFract="0.31853693"
                           y3="0.61355"
                           yFract="0.06839839"
                           z3="5.51102"
                           zFract="0.24829201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93417"
                           xFract="0.318454"
                           y3="2.85435"
                           yFract="0.31820219"
                           z3="5.66315"
                           zFract="0.24801052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24446"
                           xFract="0.14487974"
                           y3="1.29801"
                           yFract="0.14470181"
                           z3="7.63374"
                           zFract="0.35128348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50975"
                           xFract="0.14321741"
                           y3="3.53047"
                           yFract="0.39357587"
                           z3="7.78012"
                           zFract="0.35080577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80058"
                           xFract="0.392454"
                           y3="1.28922"
                           yFract="0.14372191"
                           z3="7.78862"
                           zFract="0.35122497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11861"
                           xFract="0.39490075"
                           y3="3.53949"
                           yFract="0.39458142"
                           z3="7.83966"
                           zFract="0.3460701"/>
                     <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="3.63173"
                           xFract="0.06995765"
                           y3="5.06206"
                           yFract="0.56431712"
                           z3="5.70445"
                           zFract="0.25002888"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92195"
                           xFract="0.06809633"
                           y3="7.3415"
                           yFract="0.81842849"
                           z3="5.81155"
                           zFract="0.24754874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22028"
                           xFract="0.31825614"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="5.82079"
                           zFract="0.24798715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51072"
                           xFract="0.31849017"
                           y3="7.33877"
                           yFract="0.81812415"
                           z3="5.97686"
                           zFract="0.24787767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79757"
                           xFract="0.14356635"
                           y3="5.76593"
                           yFract="0.64278436"
                           z3="7.84365"
                           zFract="0.3463517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0948"
                           xFract="0.14371316"
                           y3="8.02141"
                           yFract="0.89422468"
                           z3="8.00146"
                           zFract="0.3462823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38581"
                           xFract="0.39349025"
                           y3="5.77074"
                           yFract="0.64332058"
                           z3="8.00855"
                           zFract="0.34665024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67805"
                           xFract="0.39485952"
                           y3="7.99552"
                           yFract="0.89133847"
                           z3="8.1600"
                           zFract="0.34634664"/>
                     <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="6.20118"
                           xFract="0.56467391"
                           y3="0.62596"
                           yFract="0.06978186"
                           z3="5.70711"
                           zFract="0.2501489"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52008"
                           xFract="0.56857749"
                           y3="2.85151"
                           yFract="0.31788559"
                           z3="5.82257"
                           zFract="0.24807017"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81832"
                           xFract="0.81854702"
                           y3="0.60996"
                           yFract="0.06799818"
                           z3="5.81491"
                           zFract="0.24770656"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10602"
                           xFract="0.81844788"
                           y3="2.85328"
                           yFract="0.31808291"
                           z3="5.97861"
                           zFract="0.24796268"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39098"
                           xFract="0.64319032"
                           y3="1.28316"
                           yFract="0.14304634"
                           z3="7.8479"
                           zFract="0.34655549"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68676"
                           xFract="0.64394054"
                           y3="3.52525"
                           yFract="0.39299394"
                           z3="8.01102"
                           zFract="0.34676301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99299"
                           xFract="0.89466464"
                           y3="1.28402"
                           yFract="0.14314221"
                           z3="8.00458"
                           zFract="0.34643332"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25645"
                           xFract="0.89154488"
                           y3="3.53954"
                           yFract="0.39458699"
                           z3="8.15994"
                           zFract="0.34634579"/>
                     <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"
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                           xFract="0.91843372"
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                  <formula concise="HCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           yFract="0.3181654"
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                           y3="0.6137"
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                           z3="5.51364"
                           zFract="0.24841824"/>
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                           yFract="0.31810297"
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                           y3="3.53221"
                           yFract="0.39376984"
                           z3="7.77718"
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                           yFract="0.14356695"
                           z3="7.78494"
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                           yFract="0.39461709"
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                     <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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08923"
                           xFract="0.07034473"
                           y3="0.62929"
                           yFract="0.07015308"
                           z3="5.3887"
                           zFract="0.24988103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34859"
                           xFract="0.06863174"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.51693"
                           zFract="0.24858038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64489"
                           xFract="0.31823659"
                           y3="0.61398"
                           yFract="0.06844633"
                           z3="5.5183"
                           zFract="0.2486428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9313"
                           xFract="0.31831429"
                           y3="2.85187"
                           yFract="0.31792572"
                           z3="5.67233"
                           zFract="0.24845577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24305"
                           xFract="0.14469235"
                           y3="1.29893"
                           yFract="0.14480438"
                           z3="7.62897"
                           zFract="0.35106111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51051"
                           xFract="0.14302155"
                           y3="3.53532"
                           yFract="0.39411655"
                           z3="7.77194"
                           zFract="0.35040979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8108"
                           xFract="0.39365682"
                           y3="1.28535"
                           yFract="0.14329048"
                           z3="7.77835"
                           zFract="0.35071772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12101"
                           xFract="0.39508277"
                           y3="3.54039"
                           yFract="0.39468175"
                           z3="7.84168"
                           zFract="0.34615691"/>
                     <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="3.63306"
                           xFract="0.06976358"
                           y3="5.06787"
                           yFract="0.56496482"
                           z3="5.70069"
                           zFract="0.24983806"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92229"
                           xFract="0.06811364"
                           y3="7.34178"
                           yFract="0.81845971"
                           z3="5.82699"
                           zFract="0.24827528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22052"
                           xFract="0.31809276"
                           y3="5.10004"
                           yFract="0.56855112"
                           z3="5.82989"
                           zFract="0.24840991"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51017"
                           xFract="0.3183948"
                           y3="7.33953"
                           yFract="0.81820888"
                           z3="5.98859"
                           zFract="0.24843106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7988"
                           xFract="0.14321656"
                           y3="5.77437"
                           yFract="0.64372525"
                           z3="7.84932"
                           zFract="0.34660139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09594"
                           xFract="0.143895"
                           y3="8.02012"
                           yFract="0.89408087"
                           z3="8.00621"
                           zFract="0.34650513"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38728"
                           xFract="0.3934491"
                           y3="5.77404"
                           yFract="0.64368846"
                           z3="8.01054"
                           zFract="0.34673431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6763"
                           xFract="0.39479586"
                           y3="7.99362"
                           yFract="0.89112666"
                           z3="8.16514"
                           zFract="0.34659721"/>
                     <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="6.20293"
                           xFract="0.56487806"
                           y3="0.62533"
                           yFract="0.06971162"
                           z3="5.7050"
                           zFract="0.25004541"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52223"
                           xFract="0.56882364"
                           y3="2.85082"
                           yFract="0.31780867"
                           z3="5.83129"
                           zFract="0.24847627"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81878"
                           xFract="0.81862369"
                           y3="0.60938"
                           yFract="0.06793352"
                           z3="5.82787"
                           zFract="0.24831726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10698"
                           xFract="0.81855123"
                           y3="2.85309"
                           yFract="0.31806172"
                           z3="5.98939"
                           zFract="0.2484685"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3959"
                           xFract="0.64372922"
                           y3="1.28202"
                           yFract="0.14291925"
                           z3="7.8519"
                           zFract="0.3467318"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68846"
                           xFract="0.64406544"
                           y3="3.52596"
                           yFract="0.3930731"
                           z3="8.01164"
                           zFract="0.34678615"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89452504"
                           y3="1.28589"
                           yFract="0.14335068"
                           z3="8.00773"
                           zFract="0.34657979"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2543"
                           xFract="0.89138758"
                           y3="3.53863"
                           yFract="0.39448554"
                           z3="8.1650"
                           zFract="0.34659209"/>
                     <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="8.81008"
                           xFract="0.56857851"
                           y3="5.09703"
                           yFract="0.56821557"
                           z3="5.99339"
                           zFract="0.24865169"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09993"
                           xFract="0.56876883"
                           y3="7.33888"
                           yFract="0.81813642"
                           z3="6.14912"
                           zFract="0.24852828"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39566"
                           xFract="0.81838689"
                           y3="5.09929"
                           yFract="0.56846751"
                           z3="6.14815"
                           zFract="0.24848406"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68333"
                           xFract="0.81841868"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.30355"
                           zFract="0.24835296"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97727"
                           xFract="0.64388368"
                           y3="5.7727"
                           yFract="0.64353908"
                           z3="8.18183"
                           zFract="0.34733936"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25702"
                           xFract="0.64313823"
                           y3="8.01382"
                           yFract="0.89337855"
                           z3="8.33716"
                           zFract="0.34722745"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55686"
                           xFract="0.89337626"
                           y3="5.77022"
                           yFract="0.64326261"
                           z3="8.33551"
                           zFract="0.34714601"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84569"
                           xFract="0.89351574"
                           y3="8.01121"
                           yFract="0.89308759"
                           z3="8.48611"
                           zFract="0.3467851"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.49659"
                           xFract="0.22530528"
                           y3="2.02933"
                           yFract="0.22622918"
                           z3="8.66885"
                           zFract="0.39525407"/>
                  </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"/>
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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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08997"
                           xFract="0.07040072"
                           y3="0.62957"
                           yFract="0.0701843"
                           z3="5.38972"
                           zFract="0.24992652"/>
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                           x3="2.34816"
                           xFract="0.06862571"
                           y3="2.8517"
                           yFract="0.31790677"
                           z3="5.51899"
                           zFract="0.24867982"/>
                     <atom elementType="Cu"
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                           x3="3.64419"
                           xFract="0.31816338"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.52009"
                           zFract="0.24872905"/>
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                           id="a12"
                           x3="4.9306"
                           xFract="0.31827995"
                           y3="2.85127"
                           yFract="0.31785883"
                           z3="5.67458"
                           zFract="0.24856488"/>
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                           id="a13"
                           x3="2.2427"
                           xFract="0.14464575"
                           y3="1.29916"
                           yFract="0.14483002"
                           z3="7.6278"
                           zFract="0.35100657"/>
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                           x3="3.5107"
                           xFract="0.14297439"
                           y3="3.5365"
                           yFract="0.39424809"
                           z3="7.76994"
                           zFract="0.35031298"/>
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                           id="a15"
                           x3="4.8133"
                           xFract="0.39395068"
                           y3="1.28441"
                           yFract="0.14318569"
                           z3="7.77584"
                           zFract="0.35059373"/>
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                           x3="6.12159"
                           xFract="0.39512662"
                           y3="3.54061"
                           yFract="0.39470627"
                           z3="7.84217"
                           zFract="0.34617797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06971511"
                           y3="5.0693"
                           yFract="0.56512423"
                           z3="5.69977"
                           zFract="0.24979137"/>
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                           id="a26"
                           x3="4.92237"
                           xFract="0.06811749"
                           y3="7.34185"
                           yFract="0.81846751"
                           z3="5.83077"
                           zFract="0.24845316"/>
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                           xFract="0.31805302"
                           y3="5.10086"
                           yFract="0.56864253"
                           z3="5.83211"
                           zFract="0.24851304"/>
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                           x3="7.51004"
                           xFract="0.31837168"
                           y3="7.33972"
                           yFract="0.81823006"
                           z3="5.99146"
                           zFract="0.24856643"/>
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                           x3="4.7991"
                           xFract="0.14313117"
                           y3="5.77643"
                           yFract="0.6439549"
                           z3="7.85071"
                           zFract="0.34666263"/>
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                           id="a30"
                           x3="6.09622"
                           xFract="0.14393983"
                           y3="8.0198"
                           yFract="0.8940452"
                           z3="8.00737"
                           zFract="0.34655955"/>
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                           id="a31"
                           x3="7.38763"
                           xFract="0.39343795"
                           y3="5.77485"
                           yFract="0.64377876"
                           z3="8.01102"
                           zFract="0.34675458"/>
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                           x3="8.67587"
                           xFract="0.39477984"
                           y3="7.99316"
                           yFract="0.89107538"
                           z3="8.1664"
                           zFract="0.34665863"/>
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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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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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"/>
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                     <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.19">
                  <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="1.08505"
                           xFract="0.07012782"
                           y3="0.62592"
                           yFract="0.0697774"
                           z3="5.38861"
                           zFract="0.24989447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34831"
                           xFract="0.0683931"
                           y3="2.85615"
                           yFract="0.31840285"
                           z3="5.51915"
                           zFract="0.2486795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.31852219"
                           y3="0.61157"
                           yFract="0.06817766"
                           z3="5.52007"
                           zFract="0.24872575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93228"
                           xFract="0.31826187"
                           y3="2.85452"
                           yFract="0.31822114"
                           z3="5.67449"
                           zFract="0.24855036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23739"
                           xFract="0.14436069"
                           y3="1.29505"
                           yFract="0.14437183"
                           z3="7.62078"
                           zFract="0.35069776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51501"
                           xFract="0.14373586"
                           y3="3.53029"
                           yFract="0.3935558"
                           z3="7.76521"
                           zFract="0.35008789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81126"
                           xFract="0.39349026"
                           y3="1.28915"
                           yFract="0.1437141"
                           z3="7.76925"
                           zFract="0.35028098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12334"
                           xFract="0.39513918"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.84725"
                           zFract="0.34640773"/>
                     <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="3.63333"
                           xFract="0.06939763"
                           y3="5.07493"
                           yFract="0.56575186"
                           z3="5.69627"
                           zFract="0.24961709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92315"
                           xFract="0.06800797"
                           y3="7.34518"
                           yFract="0.81883874"
                           z3="5.82954"
                           zFract="0.24838735"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21952"
                           xFract="0.31802441"
                           y3="5.09953"
                           yFract="0.56849427"
                           z3="5.83203"
                           zFract="0.24851455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50882"
                           xFract="0.31816323"
                           y3="7.34135"
                           yFract="0.81841177"
                           z3="5.99051"
                           zFract="0.24852244"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80228"
                           xFract="0.14332361"
                           y3="5.7785"
                           yFract="0.64418566"
                           z3="7.85706"
                           zFract="0.34694939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09388"
                           xFract="0.1436631"
                           y3="8.02071"
                           yFract="0.89414664"
                           z3="8.01593"
                           zFract="0.34696838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38653"
                           xFract="0.39345323"
                           y3="5.77266"
                           yFract="0.64353462"
                           z3="8.01779"
                           zFract="0.34708062"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67709"
                           xFract="0.39482503"
                           y3="7.99447"
                           yFract="0.89122142"
                           z3="8.16746"
                           zFract="0.3467029"/>
                     <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="6.20956"
                           xFract="0.56573885"
                           y3="0.62137"
                           yFract="0.06927016"
                           z3="5.69801"
                           zFract="0.24970332"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52162"
                           xFract="0.56876523"
                           y3="2.85081"
                           yFract="0.31780755"
                           z3="5.83201"
                           zFract="0.24851199"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82089"
                           xFract="0.81888652"
                           y3="0.60832"
                           yFract="0.06781535"
                           z3="5.82994"
                           zFract="0.24841054"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10681"
                           xFract="0.81861088"
                           y3="2.85172"
                           yFract="0.317909"
                           z3="5.99055"
                           zFract="0.24852597"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4029"
                           xFract="0.64435311"
                           y3="1.28297"
                           yFract="0.14302516"
                           z3="7.85853"
                           zFract="0.34702261"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68639"
                           xFract="0.64386923"
                           y3="3.52589"
                           yFract="0.39306529"
                           z3="8.01807"
                           zFract="0.34709541"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99021"
                           xFract="0.89436093"
                           y3="1.28465"
                           yFract="0.14321244"
                           z3="8.0158"
                           zFract="0.34696931"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25466"
                           xFract="0.8913091"
                           y3="3.54067"
                           yFract="0.39471296"
                           z3="8.16706"
                           zFract="0.34668477"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
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                  <formula concise="HCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62561"
                           yFract="0.06974284"
                           z3="5.38852"
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                           xFract="0.06837352"
                           y3="2.85652"
                           yFract="0.3184441"
                           z3="5.51916"
                           zFract="0.24867932"/>
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                           x3="3.64665"
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                           y3="0.61135"
                           yFract="0.06815314"
                           z3="5.52007"
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                           xFract="0.31825985"
                           y3="2.8548"
                           yFract="0.31825235"
                           z3="5.67448"
                           zFract="0.24854902"/>
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                           y3="1.2947"
                           yFract="0.14433282"
                           z3="7.62019"
                           zFract="0.35067183"/>
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                           y3="3.52977"
                           yFract="0.39349783"
                           z3="7.76481"
                           zFract="0.35006886"/>
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                           x3="4.81109"
                           xFract="0.39345106"
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                           yFract="0.14375981"
                           z3="7.7687"
                           zFract="0.35025486"/>
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                           xFract="0.39513995"
                           y3="3.54366"
                           yFract="0.39504629"
                           z3="7.84768"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                     <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.21">
                  <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="1.08365"
                           xFract="0.06999193"
                           y3="0.62593"
                           yFract="0.06977851"
                           z3="5.38858"
                           zFract="0.24989708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.06840912"
                           y3="2.85661"
                           yFract="0.31845413"
                           z3="5.51636"
                           zFract="0.24854594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64741"
                           xFract="0.31856682"
                           y3="0.61242"
                           yFract="0.06827242"
                           z3="5.51711"
                           zFract="0.24858202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93414"
                           xFract="0.31839002"
                           y3="2.85545"
                           yFract="0.31832482"
                           z3="5.67166"
                           zFract="0.24841001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2319"
                           xFract="0.14402658"
                           y3="1.29151"
                           yFract="0.1439772"
                           z3="7.61438"
                           zFract="0.35041776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51611"
                           xFract="0.14383442"
                           y3="3.53043"
                           yFract="0.39357141"
                           z3="7.76236"
                           zFract="0.34995011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8124"
                           xFract="0.39359046"
                           y3="1.28933"
                           yFract="0.14373417"
                           z3="7.76445"
                           zFract="0.35005108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12393"
                           xFract="0.39518178"
                           y3="3.54369"
                           yFract="0.39504963"
                           z3="7.84889"
                           zFract="0.34648292"/>
                     <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="3.63472"
                           xFract="0.06945425"
                           y3="5.07633"
                           yFract="0.56590794"
                           z3="5.69776"
                           zFract="0.24968099"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92318"
                           xFract="0.06802197"
                           y3="7.34498"
                           yFract="0.81881644"
                           z3="5.8285"
                           zFract="0.24833857"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21909"
                           xFract="0.3179462"
                           y3="5.10019"
                           yFract="0.56856784"
                           z3="5.83201"
                           zFract="0.24851374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50751"
                           xFract="0.31807381"
                           y3="7.34068"
                           yFract="0.81833708"
                           z3="5.99089"
                           zFract="0.24854525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80223"
                           xFract="0.14336542"
                           y3="5.77766"
                           yFract="0.64409202"
                           z3="7.8579"
                           zFract="0.34699055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09267"
                           xFract="0.14357779"
                           y3="8.02014"
                           yFract="0.8940831"
                           z3="8.01866"
                           zFract="0.34710154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3858"
                           xFract="0.39335712"
                           y3="5.77312"
                           yFract="0.6435859"
                           z3="8.02059"
                           zFract="0.34721397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67741"
                           xFract="0.39485318"
                           y3="7.99452"
                           yFract="0.89122699"
                           z3="8.16675"
                           zFract="0.34666842"/>
                     <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="6.21176"
                           xFract="0.56590375"
                           y3="0.62223"
                           yFract="0.06936604"
                           z3="5.69833"
                           zFract="0.24971062"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52114"
                           xFract="0.56874604"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.83203"
                           zFract="0.24851514"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8211"
                           xFract="0.81886462"
                           y3="0.60908"
                           yFract="0.06790008"
                           z3="5.82866"
                           zFract="0.24834831"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10587"
                           xFract="0.81855999"
                           y3="2.8510"
                           yFract="0.31782873"
                           z3="5.99084"
                           zFract="0.24854356"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40235"
                           xFract="0.64425441"
                           y3="1.28379"
                           yFract="0.14311657"
                           z3="7.85889"
                           zFract="0.3470398"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68604"
                           xFract="0.64387649"
                           y3="3.52515"
                           yFract="0.3929828"
                           z3="8.02068"
                           zFract="0.34722072"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98933"
                           xFract="0.89425921"
                           y3="1.28495"
                           yFract="0.14324589"
                           z3="8.01819"
                           zFract="0.34708403"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25479"
                           xFract="0.89130167"
                           y3="3.54103"
                           yFract="0.39475309"
                           z3="8.16632"
                           zFract="0.3466489"/>
                     <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="8.80706"
                           xFract="0.56831435"
                           y3="5.09653"
                           yFract="0.56815983"
                           z3="5.99501"
                           zFract="0.24873762"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09806"
                           xFract="0.56854476"
                           y3="7.33966"
                           yFract="0.81822337"
                           z3="6.14945"
                           zFract="0.24854793"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39547"
                           xFract="0.81840906"
                           y3="5.09856"
                           yFract="0.56838613"
                           z3="6.14932"
                           zFract="0.248541"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68471"
                           xFract="0.81845046"
                           y3="7.34203"
                           yFract="0.81848758"
                           z3="6.30196"
                           zFract="0.24827095"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97187"
                           xFract="0.64348941"
                           y3="5.7704"
                           yFract="0.64328268"
                           z3="8.17725"
                           zFract="0.34714283"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26123"
                           xFract="0.64358794"
                           y3="8.01305"
                           yFract="0.89329271"
                           z3="8.33083"
                           zFract="0.34691813"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55862"
                           xFract="0.89339701"
                           y3="5.77291"
                           yFract="0.64356249"
                           z3="8.32914"
                           zFract="0.34683609"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84771"
                           xFract="0.89356551"
                           y3="8.01383"
                           yFract="0.89337966"
                           z3="8.49455"
                           zFract="0.34717284"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.47003"
                           xFract="0.22382573"
                           y3="2.00974"
                           yFract="0.22404529"
                           z3="8.6424"
                           zFract="0.39411632"/>
                  </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"/>
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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.22">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08334"
                           xFract="0.06995641"
                           y3="0.62603"
                           yFract="0.06978966"
                           z3="5.3886"
                           zFract="0.24989875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34887"
                           xFract="0.06842002"
                           y3="2.85664"
                           yFract="0.31845748"
                           z3="5.51551"
                           zFract="0.24850544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31857072"
                           y3="0.61275"
                           yFract="0.06830921"
                           z3="5.51621"
                           zFract="0.24853837"/>
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                           id="a12"
                           x3="4.93467"
                           xFract="0.31843014"
                           y3="2.85565"
                           yFract="0.31834711"
                           z3="5.6708"
                           zFract="0.2483676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23035"
                           xFract="0.14393062"
                           y3="1.29054"
                           yFract="0.14386906"
                           z3="7.61261"
                           zFract="0.3503404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51633"
                           xFract="0.14384402"
                           y3="3.53064"
                           yFract="0.39359482"
                           z3="7.76162"
                           zFract="0.34991423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8128"
                           xFract="0.39363246"
                           y3="1.28927"
                           yFract="0.14372748"
                           z3="7.76315"
                           zFract="0.34998873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12406"
                           xFract="0.39519379"
                           y3="3.5437"
                           yFract="0.39505075"
                           z3="7.84926"
                           zFract="0.34649998"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="3.63515"
                           xFract="0.06948027"
                           y3="5.07661"
                           yFract="0.56593915"
                           z3="5.69831"
                           zFract="0.24970522"/>
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                           id="a26"
                           x3="4.92317"
                           xFract="0.06802934"
                           y3="7.34483"
                           yFract="0.81879972"
                           z3="5.82822"
                           zFract="0.24832564"/>
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                           id="a27"
                           x3="6.21899"
                           xFract="0.31792376"
                           y3="5.10042"
                           yFract="0.56859348"
                           z3="5.8320"
                           zFract="0.24851318"/>
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                           id="a28"
                           x3="7.50715"
                           xFract="0.31805289"
                           y3="7.34043"
                           yFract="0.81830921"
                           z3="5.99103"
                           zFract="0.24855331"/>
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                           id="a29"
                           x3="4.80213"
                           xFract="0.14337297"
                           y3="5.77735"
                           yFract="0.64405746"
                           z3="7.8580"
                           zFract="0.34699607"/>
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                           id="a30"
                           x3="6.09236"
                           xFract="0.14355893"
                           y3="8.01994"
                           yFract="0.89406081"
                           z3="8.01928"
                           zFract="0.34713201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38561"
                           xFract="0.39332765"
                           y3="5.77332"
                           yFract="0.6436082"
                           z3="8.02128"
                           zFract="0.34724672"/>
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                           id="a32"
                           x3="8.67748"
                           xFract="0.39486106"
                           y3="7.9945"
                           yFract="0.89122476"
                           z3="8.16651"
                           zFract="0.34665693"/>
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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"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <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"/>
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                     <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.24">
                  <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="1.08275"
                           xFract="0.06989993"
                           y3="0.62602"
                           yFract="0.06978855"
                           z3="5.3881"
                           zFract="0.2498769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34927"
                           xFract="0.0684598"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.51308"
                           zFract="0.24838975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64787"
                           xFract="0.31856186"
                           y3="0.61331"
                           yFract="0.06837164"
                           z3="5.51342"
                           zFract="0.24840523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93554"
                           xFract="0.31849425"
                           y3="2.85601"
                           yFract="0.31838724"
                           z3="5.66855"
                           zFract="0.2482584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22948"
                           xFract="0.14387984"
                           y3="1.28994"
                           yFract="0.14380217"
                           z3="7.60819"
                           zFract="0.35013551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51542"
                           xFract="0.1439121"
                           y3="3.52783"
                           yFract="0.39328156"
                           z3="7.76077"
                           zFract="0.34988148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8104"
                           xFract="0.39335826"
                           y3="1.29003"
                           yFract="0.14381221"
                           z3="7.76083"
                           zFract="0.349885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12402"
                           xFract="0.39520825"
                           y3="3.54337"
                           yFract="0.39501396"
                           z3="7.8491"
                           zFract="0.3464931"/>
                     <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="3.63577"
                           xFract="0.06958851"
                           y3="5.07574"
                           yFract="0.56584216"
                           z3="5.69908"
                           zFract="0.24974118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92296"
                           xFract="0.06803125"
                           y3="7.34443"
                           yFract="0.81875513"
                           z3="5.82861"
                           zFract="0.24834531"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21943"
                           xFract="0.31793797"
                           y3="5.10093"
                           yFract="0.56865034"
                           z3="5.83274"
                           zFract="0.24854595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50662"
                           xFract="0.31800555"
                           y3="7.34036"
                           yFract="0.81830141"
                           z3="5.99234"
                           zFract="0.24861672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80174"
                           xFract="0.14339303"
                           y3="5.77631"
                           yFract="0.64394152"
                           z3="7.85764"
                           zFract="0.34698195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09095"
                           xFract="0.14353425"
                           y3="8.01793"
                           yFract="0.89383673"
                           z3="8.01931"
                           zFract="0.34714085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38517"
                           xFract="0.39324569"
                           y3="5.77403"
                           yFract="0.64368735"
                           z3="8.02241"
                           zFract="0.34730008"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67724"
                           xFract="0.39482953"
                           y3="7.99465"
                           yFract="0.89124148"
                           z3="8.1649"
                           zFract="0.34658146"/>
                     <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="6.21217"
                           xFract="0.56586953"
                           y3="0.62356"
                           yFract="0.06951431"
                           z3="5.69928"
                           zFract="0.24975201"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52137"
                           xFract="0.56874328"
                           y3="2.85077"
                           yFract="0.31780309"
                           z3="5.83297"
                           zFract="0.24855804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82093"
                           xFract="0.81881931"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82851"
                           zFract="0.24834086"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10483"
                           xFract="0.81845002"
                           y3="2.85117"
                           yFract="0.31784768"
                           z3="5.99218"
                           zFract="0.24860946"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40072"
                           xFract="0.64406298"
                           y3="1.2844"
                           yFract="0.14318457"
                           z3="7.85793"
                           zFract="0.34699823"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6862"
                           xFract="0.6439075"
                           y3="3.52487"
                           yFract="0.39295158"
                           z3="8.02219"
                           zFract="0.34729192"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98741"
                           xFract="0.8940303"
                           y3="1.28573"
                           yFract="0.14333284"
                           z3="8.01886"
                           zFract="0.34711986"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25505"
                           xFract="0.89135235"
                           y3="3.54057"
                           yFract="0.39470181"
                           z3="8.16452"
                           zFract="0.34656405"/>
                     <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"
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                           yFract="0.56803274"
                           z3="5.99551"
                           zFract="0.24876685"/>
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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.25">
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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"
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                           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"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08263"
                           xFract="0.06988889"
                           y3="0.62601"
                           yFract="0.06978743"
                           z3="5.38797"
                           zFract="0.24987113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34936"
                           xFract="0.0684685"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.51255"
                           zFract="0.2483645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31855962"
                           y3="0.61342"
                           yFract="0.0683839"
                           z3="5.5128"
                           zFract="0.24837569"/>
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                           id="a12"
                           x3="4.93571"
                           xFract="0.31850624"
                           y3="2.85609"
                           yFract="0.31839616"
                           z3="5.66806"
                           zFract="0.24823467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22943"
                           xFract="0.14387723"
                           y3="1.2899"
                           yFract="0.14379771"
                           z3="7.60724"
                           zFract="0.35009093"/>
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                           id="a14"
                           x3="3.51516"
                           xFract="0.14392862"
                           y3="3.52708"
                           yFract="0.39319795"
                           z3="7.76063"
                           zFract="0.34987688"/>
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                           x3="4.80973"
                           xFract="0.39328239"
                           y3="1.29023"
                           yFract="0.1438345"
                           z3="7.76036"
                           zFract="0.34986444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1240"
                           xFract="0.39521076"
                           y3="3.54329"
                           yFract="0.39500504"
                           z3="7.84902"
                           zFract="0.34648952"/>
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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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                           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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                           x3="7.63765"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
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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"/>
                     <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.26">
                  <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="1.08238"
                           xFract="0.06986583"
                           y3="0.62599"
                           yFract="0.0697852"
                           z3="5.38771"
                           zFract="0.24985963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34955"
                           xFract="0.06848797"
                           y3="2.8566"
                           yFract="0.31845302"
                           z3="5.51147"
                           zFract="0.24831306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64797"
                           xFract="0.3185532"
                           y3="0.61364"
                           yFract="0.06840843"
                           z3="5.51155"
                           zFract="0.24831622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93605"
                           xFract="0.31853133"
                           y3="2.85623"
                           yFract="0.31841177"
                           z3="5.66707"
                           zFract="0.24818678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22931"
                           xFract="0.14387118"
                           y3="1.2898"
                           yFract="0.14378657"
                           z3="7.60533"
                           zFract="0.35000139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51464"
                           xFract="0.14396165"
                           y3="3.52558"
                           yFract="0.39303073"
                           z3="7.76036"
                           zFract="0.34986815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8084"
                           xFract="0.39313051"
                           y3="1.29065"
                           yFract="0.14388132"
                           z3="7.75943"
                           zFract="0.34982372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12395"
                           xFract="0.39521592"
                           y3="3.54311"
                           yFract="0.39498497"
                           z3="7.84886"
                           zFract="0.34648242"/>
                     <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="3.63611"
                           xFract="0.06966414"
                           y3="5.07497"
                           yFract="0.56575632"
                           z3="5.69951"
                           zFract="0.24976176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9228"
                           xFract="0.06803022"
                           y3="7.34417"
                           yFract="0.81872614"
                           z3="5.82901"
                           zFract="0.24836506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21981"
                           xFract="0.31795749"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="5.83331"
                           zFract="0.24857121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50633"
                           xFract="0.31797585"
                           y3="7.34039"
                           yFract="0.81830475"
                           z3="5.99331"
                           zFract="0.24866325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80148"
                           xFract="0.14340732"
                           y3="5.7756"
                           yFract="0.64386237"
                           z3="7.85732"
                           zFract="0.3469688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08994"
                           xFract="0.14351992"
                           y3="8.01643"
                           yFract="0.89366951"
                           z3="8.01914"
                           zFract="0.34713825"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3849"
                           xFract="0.39319182"
                           y3="5.77453"
                           yFract="0.64374309"
                           z3="8.02307"
                           zFract="0.34733115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67704"
                           xFract="0.39480353"
                           y3="7.99477"
                           yFract="0.89125486"
                           z3="8.16373"
                           zFract="0.34652668"/>
                     <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="6.21193"
                           xFract="0.56581079"
                           y3="0.6242"
                           yFract="0.06958565"
                           z3="5.69972"
                           zFract="0.24977238"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52168"
                           xFract="0.56874437"
                           y3="2.85129"
                           yFract="0.31786106"
                           z3="5.83365"
                           zFract="0.24858834"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82078"
                           xFract="0.81879814"
                           y3="0.60972"
                           yFract="0.06797143"
                           z3="5.82879"
                           zFract="0.2483543"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10433"
                           xFract="0.81838336"
                           y3="2.8515"
                           yFract="0.31788447"
                           z3="5.99309"
                           zFract="0.24865325"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39979"
                           xFract="0.64395975"
                           y3="1.28464"
                           yFract="0.14321133"
                           z3="7.85722"
                           zFract="0.34696703"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68638"
                           xFract="0.64392324"
                           y3="3.5249"
                           yFract="0.39295493"
                           z3="8.02267"
                           zFract="0.34731398"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98614"
                           xFract="0.89388255"
                           y3="1.28618"
                           yFract="0.14338301"
                           z3="8.01879"
                           zFract="0.34711947"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25523"
                           xFract="0.89139252"
                           y3="3.54016"
                           yFract="0.39465611"
                           z3="8.1634"
                           zFract="0.34651141"/>
                     <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="8.80518"
                           xFract="0.56823258"
                           y3="5.09473"
                           yFract="0.56795916"
                           z3="5.9961"
                           zFract="0.24879745"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09869"
                           xFract="0.56862398"
                           y3="7.33933"
                           yFract="0.81818658"
                           z3="6.15039"
                           zFract="0.24859099"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39483"
                           xFract="0.81826668"
                           y3="5.10001"
                           yFract="0.56854778"
                           z3="6.14991"
                           zFract="0.24856824"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6868"
                           xFract="0.81860973"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="6.30268"
                           zFract="0.24829758"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97212"
                           xFract="0.64348915"
                           y3="5.77084"
                           yFract="0.64333173"
                           z3="8.17949"
                           zFract="0.34724699"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2625"
                           xFract="0.64362852"
                           y3="8.01453"
                           yFract="0.8934577"
                           z3="8.33097"
                           zFract="0.3469186"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56046"
                           xFract="0.8936193"
                           y3="5.77211"
                           yFract="0.64347331"
                           z3="8.33037"
                           zFract="0.34689012"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84856"
                           xFract="0.89362324"
                           y3="8.01427"
                           yFract="0.89342872"
                           z3="8.49423"
                           zFract="0.34715457"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46428"
                           xFract="0.22351757"
                           y3="2.00528"
                           yFract="0.22354809"
                           z3="8.63549"
                           zFract="0.39381456"/>
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                  <bondArray>
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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"/>
                     <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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a7 a37" order="S"/>
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                     <bond atomRefs2="a60 a64" 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.27">
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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"
                           id="a6"
                           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="1.08248"
                           xFract="0.06987495"
                           y3="0.6260"
                           yFract="0.06978632"
                           z3="5.38781"
                           zFract="0.24986404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34947"
                           xFract="0.06847968"
                           y3="2.85661"
                           yFract="0.31845413"
                           z3="5.5119"
                           zFract="0.24833355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64795"
                           xFract="0.31855627"
                           y3="0.61355"
                           yFract="0.06839839"
                           z3="5.51205"
                           zFract="0.24834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93591"
                           xFract="0.31852113"
                           y3="2.85617"
                           yFract="0.31840508"
                           z3="5.66747"
                           zFract="0.24820614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22936"
                           xFract="0.14387379"
                           y3="1.28984"
                           yFract="0.14379102"
                           z3="7.60609"
                           zFract="0.35003701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51485"
                           xFract="0.14394863"
                           y3="3.52618"
                           yFract="0.39309762"
                           z3="7.76047"
                           zFract="0.34987173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80894"
                           xFract="0.39319214"
                           y3="1.29048"
                           yFract="0.14386237"
                           z3="7.75981"
                           zFract="0.34984037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12397"
                           xFract="0.39521397"
                           y3="3.54318"
                           yFract="0.39499278"
                           z3="7.84892"
                           zFract="0.34648507"/>
                     <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"/>
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                           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"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63602"
                           xFract="0.06964433"
                           y3="5.07517"
                           yFract="0.56577862"
                           z3="5.69939"
                           zFract="0.24975603"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92284"
                           xFract="0.0680302"
                           y3="7.34424"
                           yFract="0.81873395"
                           z3="5.82891"
                           zFract="0.24836011"/>
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                           id="a27"
                           x3="6.21971"
                           xFract="0.31795226"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83316"
                           zFract="0.24856456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50641"
                           xFract="0.31798358"
                           y3="7.34039"
                           yFract="0.81830475"
                           z3="5.99305"
                           zFract="0.24865076"/>
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                           id="a29"
                           x3="4.80155"
                           xFract="0.14340354"
                           y3="5.77579"
                           yFract="0.64388355"
                           z3="7.85741"
                           zFract="0.34697253"/>
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                           id="a30"
                           x3="6.09021"
                           xFract="0.14352325"
                           y3="8.01684"
                           yFract="0.89371522"
                           z3="8.01918"
                           zFract="0.34713867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38497"
                           xFract="0.39320581"
                           y3="5.7744"
                           yFract="0.6437286"
                           z3="8.02289"
                           zFract="0.34732267"/>
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                           id="a32"
                           x3="8.6771"
                           xFract="0.394811"
                           y3="7.99474"
                           yFract="0.89125152"
                           z3="8.16405"
                           zFract="0.34654164"/>
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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"/>
                     <atom elementType="Cu"
                           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"
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                     <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>
            </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">-89.92551501</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.94042049</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.93048350</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6071</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1901199E-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="2.61042584"
                        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="1.0818463"
                        xFract="0.06983446"
                        y3="0.62562599"
                        yFract="0.06974462"
                        z3="5.38751664"
                        zFract="0.24985266"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34906492"
                        xFract="0.06841366"
                        y3="2.85709387"
                        yFract="0.31850807"
                        z3="5.51082161"
                        zFract="0.24828307"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64763968"
                        xFract="0.31856118"
                        y3="0.6129214"
                        yFract="0.06832832"
                        z3="5.51073748"
                        zFract="0.24828006"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93603816"
                        xFract="0.31850861"
                        y3="2.8566185"
                        yFract="0.31845508"
                        z3="5.66769997"
                        zFract="0.24821587"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.228758"
                        xFract="0.14384275"
                        y3="1.28935099"
                        yFract="0.14373651"
                        z3="7.60320569"
                        zFract="0.34990357"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51383928"
                        xFract="0.1438574"
                        y3="3.52606342"
                        yFract="0.39308462"
                        z3="7.75959717"
                        zFract="0.34983369"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80815438"
                        xFract="0.39315934"
                        y3="1.28970316"
                        yFract="0.14377577"
                        z3="7.75904312"
                        zFract="0.34980777"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12305008"
                        xFract="0.39514348"
                        y3="3.54284793"
                        yFract="0.39495576"
                        z3="7.84803684"
                        zFract="0.34644664"/>
                  <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="3.63532115"
                        xFract="0.06961866"
                        y3="5.07441574"
                        yFract="0.56569453"
                        z3="5.69881253"
                        zFract="0.24973208"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92262023"
                        xFract="0.06802145"
                        y3="7.34401512"
                        yFract="0.81870888"
                        z3="5.82888688"
                        zFract="0.24836003"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22000384"
                        xFract="0.31798079"
                        y3="5.10115779"
                        yFract="0.56867573"
                        z3="5.83334776"
                        zFract="0.24857257"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50677449"
                        xFract="0.31799421"
                        y3="7.34083305"
                        yFract="0.81835414"
                        z3="5.99275479"
                        zFract="0.24863505"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80079637"
                        xFract="0.14342565"
                        y3="5.77407997"
                        yFract="0.64369292"
                        z3="7.85750059"
                        zFract="0.34698183"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08917288"
                        xFract="0.14344262"
                        y3="8.01648673"
                        yFract="0.89367584"
                        z3="8.01831861"
                        zFract="0.34710164"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38525237"
                        xFract="0.39326354"
                        y3="5.77385184"
                        yFract="0.64366749"
                        z3="8.0234477"
                        zFract="0.34734907"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67697729"
                        xFract="0.39476521"
                        y3="7.99535089"
                        yFract="0.89131962"
                        z3="8.16281966"
                        zFract="0.34648296"/>
                  <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="6.21124157"
                        xFract="0.56577722"
                        y3="0.62360603"
                        yFract="0.06951944"
                        z3="5.69892302"
                        zFract="0.24973778"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52176729"
                        xFract="0.56873991"
                        y3="2.85152237"
                        yFract="0.31788696"
                        z3="5.83324718"
                        zFract="0.24856871"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82050052"
                        xFract="0.81877806"
                        y3="0.60959516"
                        yFract="0.06795751"
                        z3="5.82891208"
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            </molecule>
         </module>
      </module>
   </module>
</module>
