<?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">2025-08-19T10:07:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08184631"
                        xFract="0.06983446"
                        y3="0.62562598"
                        yFract="0.06974462"
                        z3="5.38751668"
                        zFract="0.24985266"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34906492"
                        xFract="0.06841366"
                        y3="2.85709383"
                        yFract="0.31850807"
                        z3="5.51082172"
                        zFract="0.24828307"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64763974"
                        xFract="0.31856118"
                        y3="0.61292143"
                        yFract="0.06832832"
                        z3="5.51073747"
                        zFract="0.24828006"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93603811"
                        xFract="0.31850861"
                        y3="2.8566185"
                        yFract="0.31845508"
                        z3="5.66770003"
                        zFract="0.24821587"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22875796"
                        xFract="0.14384275"
                        y3="1.28935099"
                        yFract="0.14373651"
                        z3="7.60320574"
                        zFract="0.34990357"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51383923"
                        xFract="0.1438574"
                        y3="3.52606338"
                        yFract="0.39308462"
                        z3="7.7595972"
                        zFract="0.34983369"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80815436"
                        xFract="0.39315934"
                        y3="1.28970316"
                        yFract="0.14377577"
                        z3="7.75904309"
                        zFract="0.34980777"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12305007"
                        xFract="0.39514348"
                        y3="3.54284796"
                        yFract="0.39495576"
                        z3="7.84803681"
                        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="3.6353211"
                        xFract="0.06961866"
                        y3="5.0744157"
                        yFract="0.56569453"
                        z3="5.69881252"
                        zFract="0.24973208"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92262029"
                        xFract="0.06802145"
                        y3="7.34401514"
                        yFract="0.81870888"
                        z3="5.82888679"
                        zFract="0.24836003"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22000383"
                        xFract="0.31798079"
                        y3="5.10115778"
                        yFract="0.56867573"
                        z3="5.83334784"
                        zFract="0.24857257"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50677446"
                        xFract="0.31799421"
                        y3="7.34083304"
                        yFract="0.81835414"
                        z3="5.99275488"
                        zFract="0.24863505"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80079641"
                        xFract="0.14342565"
                        y3="5.77407998"
                        yFract="0.64369292"
                        z3="7.85750062"
                        zFract="0.34698183"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08917295"
                        xFract="0.14344262"
                        y3="8.01648677"
                        yFract="0.89367584"
                        z3="8.01831861"
                        zFract="0.34710164"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38525233"
                        xFract="0.39326354"
                        y3="5.77385187"
                        yFract="0.64366749"
                        z3="8.02344771"
                        zFract="0.34734907"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67697725"
                        xFract="0.39476521"
                        y3="7.99535091"
                        yFract="0.89131962"
                        z3="8.16281957"
                        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="6.21124154"
                        xFract="0.56577722"
                        y3="0.62360606"
                        yFract="0.06951944"
                        z3="5.69892295"
                        zFract="0.24973778"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52176731"
                        xFract="0.56873991"
                        y3="2.85152232"
                        yFract="0.31788696"
                        z3="5.8332472"
                        zFract="0.24856871"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82050053"
                        xFract="0.81877806"
                        y3="0.60959517"
                        yFract="0.06795751"
                        z3="5.82891217"
                        zFract="0.24836107"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.1048851"
                        xFract="0.81842312"
                        y3="2.85175035"
                        yFract="0.31791238"
                        z3="5.99245003"
                        zFract="0.24862106"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39871574"
                        xFract="0.6438578"
                        y3="1.28460591"
                        yFract="0.14320753"
                        z3="7.85739289"
                        zFract="0.34697834"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68615023"
                        xFract="0.64384416"
                        y3="3.52592407"
                        yFract="0.39306909"
                        z3="8.02329032"
                        zFract="0.34734218"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98544595"
                        xFract="0.89385396"
                        y3="1.28548661"
                        yFract="0.14330571"
                        z3="8.01817142"
                        zFract="0.34709347"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25560293"
                        xFract="0.89143799"
                        y3="3.53999031"
                        yFract="0.39463719"
                        z3="8.16236828"
                        zFract="0.34646197"/>
                  <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="8.8058815"
                        xFract="0.56824298"
                        y3="5.0957638"
                        yFract="0.56807441"
                        z3="5.99701209"
                        zFract="0.2488367"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09911765"
                        xFract="0.56865698"
                        y3="7.33948015"
                        yFract="0.81820332"
                        z3="6.14996384"
                        zFract="0.24856941"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39516486"
                        xFract="0.81827804"
                        y3="5.10038831"
                        yFract="0.56858995"
                        z3="6.1497914"
                        zFract="0.24856105"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68626719"
                        xFract="0.81858311"
                        y3="7.34235188"
                        yFract="0.81852346"
                        z3="6.3027738"
                        zFract="0.24830429"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97279609"
                        xFract="0.64353678"
                        y3="5.77115909"
                        yFract="0.6433673"
                        z3="8.18007561"
                        zFract="0.34727212"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26214312"
                        xFract="0.64360689"
                        y3="8.0142983"
                        yFract="0.89343187"
                        z3="8.33119264"
                        zFract="0.34693051"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56014634"
                        xFract="0.89360916"
                        y3="5.77174655"
                        yFract="0.64343279"
                        z3="8.33091364"
                        zFract="0.34691726"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84804168"
                        xFract="0.89357675"
                        y3="8.01420492"
                        yFract="0.89342146"
                        z3="8.49376193"
                        zFract="0.3471341"/>
                  <atom elementType="H"
                        id="a65"
                        x3="3.46333612"
                        xFract="0.22348202"
                        y3="2.00427724"
                        yFract="0.2234363"
                        z3="8.63496286"
                        zFract="0.3937941"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <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="a6 a7" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a8 a38" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
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                  <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"/>
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                        xFract="0.89143799"
                        y3="3.53999029"
                        yFract="0.39463719"
                        z3="8.1623682"
                        zFract="0.34646197"/>
                  <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="8.80588151"
                        xFract="0.56824298"
                        y3="5.0957638"
                        yFract="0.56807441"
                        z3="5.99701209"
                        zFract="0.2488367"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09911765"
                        xFract="0.56865698"
                        y3="7.33948012"
                        yFract="0.81820332"
                        z3="6.14996377"
                        zFract="0.24856941"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39516486"
                        xFract="0.81827804"
                        y3="5.1003883"
                        yFract="0.56858995"
                        z3="6.1497915"
                        zFract="0.24856106"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68626717"
                        xFract="0.81858311"
                        y3="7.34235189"
                        yFract="0.81852346"
                        z3="6.30277388"
                        zFract="0.24830429"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97279615"
                        xFract="0.64353679"
                        y3="5.77115911"
                        yFract="0.6433673"
                        z3="8.18007568"
                        zFract="0.34727212"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26214312"
                        xFract="0.64360689"
                        y3="8.0142983"
                        yFract="0.89343187"
                        z3="8.3311926"
                        zFract="0.34693051"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56014632"
                        xFract="0.89360916"
                        y3="5.77174657"
                        yFract="0.64343279"
                        z3="8.33091357"
                        zFract="0.34691726"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84804174"
                        xFract="0.89357676"
                        y3="8.01420494"
                        yFract="0.89342146"
                        z3="8.49376187"
                        zFract="0.3471341"/>
                  <atom elementType="H"
                        id="a65"
                        x3="3.46333614"
                        xFract="0.22348202"
                        y3="2.00427723"
                        yFract="0.2234363"
                        z3="8.63496286"
                        zFract="0.3937941"/>
               </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 a65" 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="a15 a65" 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">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">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">
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               <module cmlx:templateRef="forces" id="forces">
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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"/>
                     <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="1.08185"
                           xFract="0.06983459"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.38752"
                           zFract="0.2498528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34906"
                           xFract="0.0684134"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.51082"
                           zFract="0.24828301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31856128"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.51074"
                           zFract="0.24828018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93604"
                           xFract="0.31850871"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.6677"
                           zFract="0.24821586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22876"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08185"
                           xFract="0.06983459"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.38752"
                           zFract="0.2498528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34906"
                           xFract="0.0684134"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.51082"
                           zFract="0.24828301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31856128"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.51074"
                           zFract="0.24828018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93604"
                           xFract="0.31850871"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.6677"
                           zFract="0.24821586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22876"
                           xFract="0.143843"
                           y3="1.28935"
                           yFract="0.1437364"
                           z3="7.60321"
                           zFract="0.34990377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51384"
                           xFract="0.14385766"
                           y3="3.52606"
                           yFract="0.39308424"
                           z3="7.7596"
                           zFract="0.34983383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80815"
                           xFract="0.39315909"
                           y3="1.2897"
                           yFract="0.14377542"
                           z3="7.75904"
                           zFract="0.34980764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12305"
                           xFract="0.39514336"
                           y3="3.54285"
                           yFract="0.39495599"
                           z3="7.84804"
                           zFract="0.34644679"/>
                     <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="3.63532"
                           xFract="0.06961832"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.69881"
                           zFract="0.24973196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92262"
                           xFract="0.06802115"
                           y3="7.34402"
                           yFract="0.81870942"
                           z3="5.82889"
                           zFract="0.24836017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2200"
                           xFract="0.3179803"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83335"
                           zFract="0.24857268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50677"
                           xFract="0.31799395"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.99275"
                           zFract="0.24863484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8008"
                           xFract="0.143426"
                           y3="5.77408"
                           yFract="0.64369292"
                           z3="7.8575"
                           zFract="0.34698179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08917"
                           xFract="0.14344215"
                           y3="8.01649"
                           yFract="0.8936762"
                           z3="8.01832"
                           zFract="0.34710171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38525"
                           xFract="0.39326342"
                           y3="5.77385"
                           yFract="0.64366728"
                           z3="8.02345"
                           zFract="0.34734919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67698"
                           xFract="0.39476553"
                           y3="7.99535"
                           yFract="0.89131952"
                           z3="8.16282"
                           zFract="0.34648297"/>
                     <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="6.21124"
                           xFract="0.56577685"
                           y3="0.62361"
                           yFract="0.06951988"
                           z3="5.69892"
                           zFract="0.24973764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52177"
                           xFract="0.5687403"
                           y3="2.85152"
                           yFract="0.3178867"
                           z3="5.83325"
                           zFract="0.24856884"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8205"
                           xFract="0.81877774"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82891"
                           zFract="0.24836096"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10489"
                           xFract="0.81842361"
                           y3="2.85175"
                           yFract="0.31791234"
                           z3="5.99245"
                           zFract="0.24862104"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.64385798"
                           y3="1.28461"
                           yFract="0.14320799"
                           z3="7.85739"
                           zFract="0.34697818"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68615"
                           xFract="0.64384436"
                           y3="3.52592"
                           yFract="0.39306864"
                           z3="8.02329"
                           zFract="0.34734217"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98545"
                           xFract="0.89385416"
                           y3="1.28549"
                           yFract="0.14330609"
                           z3="8.01817"
                           zFract="0.34709339"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2556"
                           xFract="0.89143772"
                           y3="3.53999"
                           yFract="0.39463716"
                           z3="8.16237"
                           zFract="0.34646206"/>
                     <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="8.80588"
                           xFract="0.56824305"
                           y3="5.09576"
                           yFract="0.56807399"
                           z3="5.99701"
                           zFract="0.24883661"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09912"
                           xFract="0.56865722"
                           y3="7.33948"
                           yFract="0.8182033"
                           z3="6.14996"
                           zFract="0.24856922"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39516"
                           xFract="0.81827748"
                           y3="5.10039"
                           yFract="0.56859014"
                           z3="6.14979"
                           zFract="0.248561"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68627"
                           xFract="0.81858349"
                           y3="7.34235"
                           yFract="0.81852325"
                           z3="6.30277"
                           zFract="0.24830411"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9728"
                           xFract="0.64353711"
                           y3="5.77116"
                           yFract="0.6433674"
                           z3="8.18008"
                           zFract="0.34727231"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26214"
                           xFract="0.64360649"
                           y3="8.0143"
                           yFract="0.89343206"
                           z3="8.33119"
                           zFract="0.34693039"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56015"
                           xFract="0.89360932"
                           y3="5.77175"
                           yFract="0.64343317"
                           z3="8.33091"
                           zFract="0.34691707"/>
                     <atom elementType="Cu"
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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="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"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06983459"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.38752"
                           zFract="0.2498528"/>
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                           x3="2.34906"
                           xFract="0.0684134"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.51082"
                           zFract="0.24828301"/>
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                           id="a11"
                           x3="3.64764"
                           xFract="0.31856128"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.51074"
                           zFract="0.24828018"/>
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                           x3="4.93604"
                           xFract="0.31850871"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.6677"
                           zFract="0.24821586"/>
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                           x3="2.22876"
                           xFract="0.143843"
                           y3="1.28935"
                           yFract="0.1437364"
                           z3="7.60321"
                           zFract="0.34990377"/>
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                           x3="3.51384"
                           xFract="0.14385766"
                           y3="3.52606"
                           yFract="0.39308424"
                           z3="7.7596"
                           zFract="0.34983383"/>
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                           id="a15"
                           x3="4.80815"
                           xFract="0.39315909"
                           y3="1.2897"
                           yFract="0.14377542"
                           z3="7.75904"
                           zFract="0.34980764"/>
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                           id="a16"
                           x3="6.12305"
                           xFract="0.39514336"
                           y3="3.54285"
                           yFract="0.39495599"
                           z3="7.84804"
                           zFract="0.34644679"/>
                     <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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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63532"
                           xFract="0.06961832"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.69881"
                           zFract="0.24973196"/>
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                           id="a26"
                           x3="4.92262"
                           xFract="0.06802115"
                           y3="7.34402"
                           yFract="0.81870942"
                           z3="5.82889"
                           zFract="0.24836017"/>
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                           id="a27"
                           x3="6.2200"
                           xFract="0.3179803"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83335"
                           zFract="0.24857268"/>
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                           id="a28"
                           x3="7.50677"
                           xFract="0.31799395"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.99275"
                           zFract="0.24863484"/>
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                           id="a29"
                           x3="4.8008"
                           xFract="0.143426"
                           y3="5.77408"
                           yFract="0.64369292"
                           z3="7.8575"
                           zFract="0.34698179"/>
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                           id="a30"
                           x3="6.08917"
                           xFract="0.14344215"
                           y3="8.01649"
                           yFract="0.8936762"
                           z3="8.01832"
                           zFract="0.34710171"/>
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                           z3="8.16282"
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                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           z3="1.74864"
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                           yFract="0.41843362"
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                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           zFract="0.15000404"/>
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                           z3="3.96452"
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                           yFract="0.49343384"
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                           z3="5.69892"
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08185"
                           xFract="0.06983459"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.38752"
                           zFract="0.2498528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34906"
                           xFract="0.0684134"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.51082"
                           zFract="0.24828301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31856128"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.51074"
                           zFract="0.24828018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93604"
                           xFract="0.31850871"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.6677"
                           zFract="0.24821586"/>
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                           id="a13"
                           x3="2.22876"
                           xFract="0.143843"
                           y3="1.28935"
                           yFract="0.1437364"
                           z3="7.60321"
                           zFract="0.34990377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51384"
                           xFract="0.14385766"
                           y3="3.52606"
                           yFract="0.39308424"
                           z3="7.7596"
                           zFract="0.34983383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80815"
                           xFract="0.39315909"
                           y3="1.2897"
                           yFract="0.14377542"
                           z3="7.75904"
                           zFract="0.34980764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12305"
                           xFract="0.39514336"
                           y3="3.54285"
                           yFract="0.39495599"
                           z3="7.84804"
                           zFract="0.34644679"/>
                     <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="3.63532"
                           xFract="0.06961832"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.69881"
                           zFract="0.24973196"/>
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                           id="a26"
                           x3="4.92262"
                           xFract="0.06802115"
                           y3="7.34402"
                           yFract="0.81870942"
                           z3="5.82889"
                           zFract="0.24836017"/>
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                           id="a27"
                           x3="6.2200"
                           xFract="0.3179803"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83335"
                           zFract="0.24857268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50677"
                           xFract="0.31799395"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.99275"
                           zFract="0.24863484"/>
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                           id="a29"
                           x3="4.8008"
                           xFract="0.143426"
                           y3="5.77408"
                           yFract="0.64369292"
                           z3="7.8575"
                           zFract="0.34698179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08917"
                           xFract="0.14344215"
                           y3="8.01649"
                           yFract="0.8936762"
                           z3="8.01832"
                           zFract="0.34710171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38525"
                           xFract="0.39326342"
                           y3="5.77385"
                           yFract="0.64366728"
                           z3="8.02345"
                           zFract="0.34734919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67698"
                           xFract="0.39476553"
                           y3="7.99535"
                           yFract="0.89131952"
                           z3="8.16282"
                           zFract="0.34648297"/>
                     <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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56577685"
                           y3="0.62361"
                           yFract="0.06951988"
                           z3="5.69892"
                           zFract="0.24973764"/>
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                           xFract="0.5687403"
                           y3="2.85152"
                           yFract="0.3178867"
                           z3="5.83325"
                           zFract="0.24856884"/>
                     <atom elementType="Cu"
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                           xFract="0.81877774"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82891"
                           zFract="0.24836096"/>
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                           xFract="0.81842361"
                           y3="2.85175"
                           yFract="0.31791234"
                           z3="5.99245"
                           zFract="0.24862104"/>
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                           xFract="0.64385798"
                           y3="1.28461"
                           yFract="0.14320799"
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                           zFract="0.34697818"/>
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                           xFract="0.64384436"
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                           yFract="0.39306864"
                           z3="8.02329"
                           zFract="0.34734217"/>
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                           xFract="0.89385416"
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                           yFract="0.14330609"
                           z3="8.01817"
                           zFract="0.34709339"/>
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                           xFract="0.89143772"
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                           yFract="0.39463716"
                           z3="8.16237"
                           zFract="0.34646206"/>
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                           yFract="0.91843362"
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                           xFract="0.91843372"
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                           yFract="0.2256662"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="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"
                           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="1.08185"
                           xFract="0.06983459"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.38752"
                           zFract="0.2498528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34906"
                           xFract="0.0684134"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.51082"
                           zFract="0.24828301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31856128"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.51074"
                           zFract="0.24828018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93604"
                           xFract="0.31850871"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.6677"
                           zFract="0.24821586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22876"
                           xFract="0.143843"
                           y3="1.28935"
                           yFract="0.1437364"
                           z3="7.60321"
                           zFract="0.34990377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51384"
                           xFract="0.14385766"
                           y3="3.52606"
                           yFract="0.39308424"
                           z3="7.7596"
                           zFract="0.34983383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80815"
                           xFract="0.39315909"
                           y3="1.2897"
                           yFract="0.14377542"
                           z3="7.75904"
                           zFract="0.34980764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12305"
                           xFract="0.39514336"
                           y3="3.54285"
                           yFract="0.39495599"
                           z3="7.84804"
                           zFract="0.34644679"/>
                     <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="3.63532"
                           xFract="0.06961832"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.69881"
                           zFract="0.24973196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92262"
                           xFract="0.06802115"
                           y3="7.34402"
                           yFract="0.81870942"
                           z3="5.82889"
                           zFract="0.24836017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2200"
                           xFract="0.3179803"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83335"
                           zFract="0.24857268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50677"
                           xFract="0.31799395"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.99275"
                           zFract="0.24863484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8008"
                           xFract="0.143426"
                           y3="5.77408"
                           yFract="0.64369292"
                           z3="7.8575"
                           zFract="0.34698179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08917"
                           xFract="0.14344215"
                           y3="8.01649"
                           yFract="0.8936762"
                           z3="8.01832"
                           zFract="0.34710171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38525"
                           xFract="0.39326342"
                           y3="5.77385"
                           yFract="0.64366728"
                           z3="8.02345"
                           zFract="0.34734919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67698"
                           xFract="0.39476553"
                           y3="7.99535"
                           yFract="0.89131952"
                           z3="8.16282"
                           zFract="0.34648297"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.21124"
                           xFract="0.56577685"
                           y3="0.62361"
                           yFract="0.06951988"
                           z3="5.69892"
                           zFract="0.24973764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52177"
                           xFract="0.5687403"
                           y3="2.85152"
                           yFract="0.3178867"
                           z3="5.83325"
                           zFract="0.24856884"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8205"
                           xFract="0.81877774"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82891"
                           zFract="0.24836096"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10489"
                           xFract="0.81842361"
                           y3="2.85175"
                           yFract="0.31791234"
                           z3="5.99245"
                           zFract="0.24862104"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.64385798"
                           y3="1.28461"
                           yFract="0.14320799"
                           z3="7.85739"
                           zFract="0.34697818"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68615"
                           xFract="0.64384436"
                           y3="3.52592"
                           yFract="0.39306864"
                           z3="8.02329"
                           zFract="0.34734217"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98545"
                           xFract="0.89385416"
                           y3="1.28549"
                           yFract="0.14330609"
                           z3="8.01817"
                           zFract="0.34709339"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2556"
                           xFract="0.89143772"
                           y3="3.53999"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64">
                     <atomArray count="1 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08185"
                           xFract="0.06983459"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.38752"
                           zFract="0.2498528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34906"
                           xFract="0.0684134"
                           y3="2.85709"
                           yFract="0.31850764"
                           z3="5.51082"
                           zFract="0.24828301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31856128"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.51074"
                           zFract="0.24828018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93604"
                           xFract="0.31850871"
                           y3="2.85662"
                           yFract="0.31845525"
                           z3="5.6677"
                           zFract="0.24821586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22876"
                           xFract="0.143843"
                           y3="1.28935"
                           yFract="0.1437364"
                           z3="7.60321"
                           zFract="0.34990377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51384"
                           xFract="0.14385766"
                           y3="3.52606"
                           yFract="0.39308424"
                           z3="7.7596"
                           zFract="0.34983383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80815"
                           xFract="0.39315909"
                           y3="1.2897"
                           yFract="0.14377542"
                           z3="7.75904"
                           zFract="0.34980764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12305"
                           xFract="0.39514336"
                           y3="3.54285"
                           yFract="0.39495599"
                           z3="7.84804"
                           zFract="0.34644679"/>
                     <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="3.63532"
                           xFract="0.06961832"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.69881"
                           zFract="0.24973196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92262"
                           xFract="0.06802115"
                           y3="7.34402"
                           yFract="0.81870942"
                           z3="5.82889"
                           zFract="0.24836017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2200"
                           xFract="0.3179803"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83335"
                           zFract="0.24857268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50677"
                           xFract="0.31799395"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.99275"
                           zFract="0.24863484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8008"
                           xFract="0.143426"
                           y3="5.77408"
                           yFract="0.64369292"
                           z3="7.8575"
                           zFract="0.34698179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08917"
                           xFract="0.14344215"
                           y3="8.01649"
                           yFract="0.8936762"
                           z3="8.01832"
                           zFract="0.34710171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38525"
                           xFract="0.39326342"
                           y3="5.77385"
                           yFract="0.64366728"
                           z3="8.02345"
                           zFract="0.34734919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67698"
                           xFract="0.39476553"
                           y3="7.99535"
                           yFract="0.89131952"
                           z3="8.16282"
                           zFract="0.34648297"/>
                     <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="6.21124"
                           xFract="0.56577685"
                           y3="0.62361"
                           yFract="0.06951988"
                           z3="5.69892"
                           zFract="0.24973764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52177"
                           xFract="0.5687403"
                           y3="2.85152"
                           yFract="0.3178867"
                           z3="5.83325"
                           zFract="0.24856884"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8205"
                           xFract="0.81877774"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82891"
                           zFract="0.24836096"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10489"
                           xFract="0.81842361"
                           y3="2.85175"
                           yFract="0.31791234"
                           z3="5.99245"
                           zFract="0.24862104"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.64385798"
                           y3="1.28461"
                           yFract="0.14320799"
                           z3="7.85739"
                           zFract="0.34697818"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68615"
                           xFract="0.64384436"
                           y3="3.52592"
                           yFract="0.39306864"
                           z3="8.02329"
                           zFract="0.34734217"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98545"
                           xFract="0.89385416"
                           y3="1.28549"
                           yFract="0.14330609"
                           z3="8.01817"
                           zFract="0.34709339"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2556"
                           xFract="0.89143772"
                           y3="3.53999"
                           yFract="0.39463716"
                           z3="8.16237"
                           zFract="0.34646206"/>
                     <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="8.80588"
                           xFract="0.56824305"
                           y3="5.09576"
                           yFract="0.56807399"
                           z3="5.99701"
                           zFract="0.24883661"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09912"
                           xFract="0.56865722"
                           y3="7.33948"
                           yFract="0.8182033"
                           z3="6.14996"
                           zFract="0.24856922"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39516"
                           xFract="0.81827748"
                           y3="5.10039"
                           yFract="0.56859014"
                           z3="6.14979"
                           zFract="0.248561"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68627"
                           xFract="0.81858349"
                           y3="7.34235"
                           yFract="0.81852325"
                           z3="6.30277"
                           zFract="0.24830411"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9728"
                           xFract="0.64353711"
                           y3="5.77116"
                           yFract="0.6433674"
                           z3="8.18008"
                           zFract="0.34727231"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26214"
                           xFract="0.64360649"
                           y3="8.0143"
                           yFract="0.89343206"
                           z3="8.33119"
                           zFract="0.34693039"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56015"
                           xFract="0.89360932"
                           y3="5.77175"
                           yFract="0.64343317"
                           z3="8.33091"
                           zFract="0.34691707"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84804"
                           xFract="0.89357686"
                           y3="8.0142"
                           yFract="0.89342091"
                           z3="8.49376"
                           zFract="0.34713402"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46334"
                           xFract="0.22348224"
                           y3="2.00428"
                           yFract="0.22343661"
                           z3="8.61496"
                           zFract="0.39285096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a13 a65" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a38 a49" 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"/>
                     <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"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 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>
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                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="v:freqtype" size="3">f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.92479941</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.93936771</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.92965551</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6062</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7642354E-04</array>
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                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
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                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
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                  <bond atomRefs2="a38 a59" order="S"/>
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                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
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                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <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"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HCu64">
                  <atomArray count="1 64" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
