<?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">2025-08-19T15:46:02.000</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="1.0622293"
                        xFract="0.06875925"
                        y3="0.61084042"
                        yFract="0.06809633"
                        z3="5.39425209"
                        zFract="0.25025153"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35878098"
                        xFract="0.07026766"
                        y3="2.84062016"
                        yFract="0.31667159"
                        z3="5.52076587"
                        zFract="0.24875141"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64840981"
                        xFract="0.31767088"
                        y3="0.63029436"
                        yFract="0.07026505"
                        z3="5.55701204"
                        zFract="0.25043065"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93109629"
                        xFract="0.31899545"
                        y3="2.83924915"
                        yFract="0.31651875"
                        z3="5.67780365"
                        zFract="0.24873552"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23844574"
                        xFract="0.14626871"
                        y3="1.26252827"
                        yFract="0.14074632"
                        z3="7.638094"
                        zFract="0.35156538"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52121493"
                        xFract="0.14604633"
                        y3="3.49948438"
                        yFract="0.3901216"
                        z3="7.65096748"
                        zFract="0.34473495"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8052099"
                        xFract="0.39414759"
                        y3="1.26678133"
                        yFract="0.14122045"
                        z3="7.79792639"
                        zFract="0.35168788"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10718231"
                        xFract="0.39422555"
                        y3="3.53175652"
                        yFract="0.39371929"
                        z3="7.81187339"
                        zFract="0.34480586"/>
                  <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="3.6397976"
                        xFract="0.06774091"
                        y3="5.11602245"
                        yFract="0.57033284"
                        z3="5.71523567"
                        zFract="0.25042402"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92176142"
                        xFract="0.06904174"
                        y3="7.32414678"
                        yFract="0.81649396"
                        z3="5.83634983"
                        zFract="0.24874757"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22590176"
                        xFract="0.31886764"
                        y3="5.09545414"
                        yFract="0.56803989"
                        z3="5.86895966"
                        zFract="0.25024416"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52185979"
                        xFract="0.32030821"
                        y3="7.32542217"
                        yFract="0.81663614"
                        z3="5.99523552"
                        zFract="0.24873422"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79566313"
                        xFract="0.14417274"
                        y3="5.7516908"
                        yFract="0.64119698"
                        z3="7.95756481"
                        zFract="0.35175202"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09699085"
                        xFract="0.14418725"
                        y3="8.01668635"
                        yFract="0.89369809"
                        z3="7.96920073"
                        zFract="0.34476286"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40152547"
                        xFract="0.39629172"
                        y3="5.74764773"
                        yFract="0.64074626"
                        z3="8.11131046"
                        zFract="0.35148857"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6836973"
                        xFract="0.39604807"
                        y3="7.98394704"
                        yFract="0.89004832"
                        z3="8.12532964"
                        zFract="0.34471498"/>
                  <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"
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                        xFract="0.56875925"
                        y3="0.61084042"
                        yFract="0.06809633"
                        z3="5.71080609"
                        zFract="0.25025153"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.53130898"
                        xFract="0.57026766"
                        y3="2.84062016"
                        yFract="0.31667159"
                        z3="5.83731987"
                        zFract="0.24875141"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82093781"
                        xFract="0.81767088"
                        y3="0.63029436"
                        yFract="0.07026505"
                        z3="5.87356604"
                        zFract="0.25043065"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10362429"
                        xFract="0.81899545"
                        y3="2.83924915"
                        yFract="0.31651875"
                        z3="5.99435765"
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                        id="a45"
                        x3="7.41097374"
                        xFract="0.64626871"
                        y3="1.26252827"
                        yFract="0.14074632"
                        z3="7.954648"
                        zFract="0.35156538"/>
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                        id="a46"
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                        y3="3.49948438"
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                        id="a47"
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                        xFract="0.89414759"
                        y3="1.26678133"
                        yFract="0.14122045"
                        z3="8.11448039"
                        zFract="0.35168788"/>
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                        id="a48"
                        x3="11.27971031"
                        xFract="0.89422555"
                        y3="3.53175652"
                        yFract="0.39371929"
                        z3="8.12842739"
                        zFract="0.34480586"/>
                  <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"
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                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                  <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"
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                        id="a57"
                        x3="8.8123256"
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                        y3="5.11602245"
                        yFract="0.57033284"
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                        id="a59"
                        x3="11.39842976"
                        xFract="0.81886764"
                        y3="5.09545414"
                        yFract="0.56803989"
                        z3="6.18551366"
                        zFract="0.25024416"/>
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                        id="a60"
                        x3="12.69438779"
                        xFract="0.82030821"
                        y3="7.32542217"
                        yFract="0.81663614"
                        z3="6.31178952"
                        zFract="0.24873422"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96819113"
                        xFract="0.64417274"
                        y3="5.7516908"
                        yFract="0.64119698"
                        z3="8.27411881"
                        zFract="0.35175202"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26951885"
                        xFract="0.64418725"
                        y3="8.01668635"
                        yFract="0.89369809"
                        z3="8.28575473"
                        zFract="0.34476286"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57405347"
                        xFract="0.89629172"
                        y3="5.74764773"
                        yFract="0.64074626"
                        z3="8.42786446"
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                        z3="8.9979265"
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                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HCl8Cu64">
                  <atomArray count="1 8 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4350.567999999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">761.0000</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="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 8 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06228"
                           xFract="0.06876528"
                           y3="0.61082"
                           yFract="0.06809405"
                           z3="5.39435"
                           zFract="0.25025603"/>
                     <atom elementType="Cu"
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                           x3="2.35848"
                           xFract="0.07022469"
                           y3="2.84087"
                           yFract="0.31669944"
                           z3="5.52004"
                           zFract="0.24871764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31769557"
                           y3="0.62985"
                           yFract="0.07021551"
                           z3="5.55638"
                           zFract="0.25040159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93141"
                           xFract="0.31900907"
                           y3="2.83955"
                           yFract="0.31655229"
                           z3="5.67712"
                           zFract="0.24870188"/>
                     <atom elementType="Cu"
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                           x3="2.23945"
                           xFract="0.14623186"
                           y3="1.26494"
                           yFract="0.14101518"
                           z3="7.63902"
                           zFract="0.35160211"/>
                     <atom elementType="Cu"
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                           x3="3.52112"
                           xFract="0.14633116"
                           y3="3.49419"
                           yFract="0.38953138"
                           z3="7.65609"
                           zFract="0.34498559"/>
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                           id="a15"
                           x3="4.80363"
                           xFract="0.39383279"
                           y3="1.2697"
                           yFract="0.14154582"
                           z3="7.7992"
                           zFract="0.35174761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10802"
                           xFract="0.39426913"
                           y3="3.53243"
                           yFract="0.39379437"
                           z3="7.81136"
                           zFract="0.34477811"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63975"
                           xFract="0.06774089"
                           y3="5.11594"
                           yFract="0.57032365"
                           z3="5.71553"
                           zFract="0.25043817"/>
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                           xFract="0.06902291"
                           y3="7.32417"
                           yFract="0.81649655"
                           z3="5.83623"
                           zFract="0.2487424"/>
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                           x3="6.22578"
                           xFract="0.31885221"
                           y3="5.09552"
                           yFract="0.56804723"
                           z3="5.86909"
                           zFract="0.25025055"/>
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                           xFract="0.32030265"
                           y3="7.32554"
                           yFract="0.81664928"
                           z3="5.99531"
                           zFract="0.24873751"/>
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                           xFract="0.1441942"
                           y3="5.75156"
                           yFract="0.6411824"
                           z3="7.9572"
                           zFract="0.35173461"/>
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                           xFract="0.14417798"
                           y3="8.0172"
                           yFract="0.89375535"
                           z3="7.96898"
                           zFract="0.34475102"/>
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                           xFract="0.39629353"
                           y3="5.74771"
                           yFract="0.6407532"
                           z3="8.11125"
                           zFract="0.35148546"/>
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                           xFract="0.39609271"
                           y3="7.9832"
                           yFract="0.88996504"
                           z3="8.12441"
                           zFract="0.34467277"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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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                           x3="6.23473"
                           xFract="0.56875941"
                           y3="0.61079"
                           yFract="0.06809071"
                           z3="5.71089"
                           zFract="0.25025565"/>
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                           x3="7.53132"
                           xFract="0.57027151"
                           y3="2.84057"
                           yFract="0.316666"
                           z3="5.83734"
                           zFract="0.24875241"/>
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                           x3="8.82095"
                           xFract="0.81766952"
                           y3="0.63034"
                           yFract="0.07027014"
                           z3="5.87344"
                           zFract="0.2504246"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10358"
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                     <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"
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                           x3="3.89871"
                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.06244"
                           xFract="0.06878519"
                           y3="0.61074"
                           yFract="0.06808513"
                           z3="5.39465"
                           zFract="0.25026985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35758"
                           xFract="0.07009605"
                           y3="2.84162"
                           yFract="0.31678305"
                           z3="5.51785"
                           zFract="0.24861572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64842"
                           xFract="0.31777151"
                           y3="0.6285"
                           yFract="0.07006501"
                           z3="5.55449"
                           zFract="0.2503147"/>
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                           xFract="0.319053"
                           y3="2.84043"
                           yFract="0.31665039"
                           z3="5.67507"
                           zFract="0.24860098"/>
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                           xFract="0.14612036"
                           y3="1.27217"
                           yFract="0.14182118"
                           z3="7.64181"
                           zFract="0.35171293"/>
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                           xFract="0.14718537"
                           y3="3.47832"
                           yFract="0.3877622"
                           z3="7.67146"
                           zFract="0.34573759"/>
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                           x3="4.79889"
                           xFract="0.39288871"
                           y3="1.27845"
                           yFract="0.14252127"
                           z3="7.80303"
                           zFract="0.35192726"/>
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                           xFract="0.39439944"
                           y3="3.53447"
                           yFract="0.39402179"
                           z3="7.80981"
                           zFract="0.34469435"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           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="3.63962"
                           xFract="0.06774165"
                           y3="5.1157"
                           yFract="0.57029689"
                           z3="5.71641"
                           zFract="0.25048044"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92102"
                           xFract="0.06896434"
                           y3="7.32425"
                           yFract="0.81650547"
                           z3="5.83587"
                           zFract="0.24872691"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22541"
                           xFract="0.31880645"
                           y3="5.0957"
                           yFract="0.5680673"
                           z3="5.86948"
                           zFract="0.2502697"/>
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                           id="a28"
                           x3="7.5219"
                           xFract="0.32028667"
                           y3="7.32588"
                           yFract="0.81668718"
                           z3="5.99552"
                           zFract="0.24874675"/>
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                           id="a29"
                           x3="4.79626"
                           xFract="0.1442588"
                           y3="5.75118"
                           yFract="0.64114004"
                           z3="7.95612"
                           zFract="0.35168303"/>
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                           id="a30"
                           x3="6.0978"
                           xFract="0.14415254"
                           y3="8.01872"
                           yFract="0.8939248"
                           z3="7.96832"
                           zFract="0.3447156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40176"
                           xFract="0.39629983"
                           y3="5.74791"
                           yFract="0.6407755"
                           z3="8.11107"
                           zFract="0.35147612"/>
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                           id="a32"
                           x3="8.68383"
                           xFract="0.39622677"
                           y3="7.98096"
                           yFract="0.88971533"
                           z3="8.12163"
                           zFract="0.34454515"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23466"
                           xFract="0.56876042"
                           y3="0.61065"
                           yFract="0.0680751"
                           z3="5.71116"
                           zFract="0.25026882"/>
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                           id="a42"
                           x3="7.53134"
                           xFract="0.57028177"
                           y3="2.84042"
                           yFract="0.31664928"
                           z3="5.8374"
                           zFract="0.24875543"/>
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                           id="a43"
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                           xFract="0.81766603"
                           y3="0.63049"
                           yFract="0.07028686"
                           z3="5.87307"
                           zFract="0.25040676"/>
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                           x3="10.10344"
                           xFract="0.81898148"
                           y3="2.83918"
                           yFract="0.31651104"
                           z3="5.99446"
                           zFract="0.24874099"/>
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                           x3="7.41025"
                           xFract="0.64620088"
                           y3="1.26249"
                           yFract="0.14074205"
                           z3="7.95434"
                           zFract="0.35155301"/>
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                           xFract="0.64607644"
                           y3="3.49885"
                           yFract="0.39005088"
                           z3="7.96735"
                           zFract="0.34472808"/>
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                           xFract="0.8941984"
                           y3="1.26681"
                           yFract="0.14122365"
                           z3="8.11421"
                           zFract="0.35167352"/>
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                           xFract="0.89382682"
                           y3="3.53401"
                           yFract="0.39397051"
                           z3="8.12649"
                           zFract="0.34471892"/>
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                           xFract="0.66843401"
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                           z3="2.0652"
                           zFract="0.05000409"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06276"
                           xFract="0.06882446"
                           y3="0.61059"
                           yFract="0.06806841"
                           z3="5.39524"
                           zFract="0.250297"/>
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                           x3="2.35578"
                           xFract="0.06983931"
                           y3="2.84311"
                           yFract="0.31694916"
                           z3="5.51347"
                           zFract="0.24841191"/>
                     <atom elementType="Cu"
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                           x3="3.64844"
                           xFract="0.31792282"
                           y3="0.62581"
                           yFract="0.06976513"
                           z3="5.5507"
                           zFract="0.25014044"/>
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                           id="a12"
                           x3="4.93428"
                           xFract="0.31913878"
                           y3="2.84221"
                           yFract="0.31684882"
                           z3="5.67096"
                           zFract="0.24839871"/>
                     <atom elementType="Cu"
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                           x3="2.24846"
                           xFract="0.14589834"
                           y3="1.28663"
                           yFract="0.14343317"
                           z3="7.64738"
                           zFract="0.35193406"/>
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                           xFract="0.14889394"
                           y3="3.44656"
                           yFract="0.3842216"
                           z3="7.7022"
                           zFract="0.34724166"/>
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                           x3="4.7894"
                           xFract="0.39099901"
                           y3="1.29596"
                           yFract="0.14447328"
                           z3="7.81068"
                           zFract="0.3522861"/>
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                           id="a16"
                           x3="6.11557"
                           xFract="0.39465965"
                           y3="3.53854"
                           yFract="0.39447551"
                           z3="7.8067"
                           zFract="0.3445264"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0677422"
                           y3="5.11522"
                           yFract="0.57024338"
                           z3="5.71817"
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                           xFract="0.06884816"
                           y3="7.32441"
                           yFract="0.8165233"
                           z3="5.83515"
                           zFract="0.2486959"/>
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                           xFract="0.31871437"
                           y3="5.09607"
                           yFract="0.56810855"
                           z3="5.87027"
                           zFract="0.25030847"/>
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                           xFract="0.32025471"
                           y3="7.32656"
                           yFract="0.81676299"
                           z3="5.99595"
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                           xFract="0.14438952"
                           y3="5.75041"
                           yFract="0.6410542"
                           z3="7.95394"
                           zFract="0.3515789"/>
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                           y3="8.02178"
                           yFract="0.89426593"
                           z3="7.96699"
                           zFract="0.34464429"/>
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                           xFract="0.39631104"
                           y3="5.7483"
                           yFract="0.64081897"
                           z3="8.11071"
                           zFract="0.35145751"/>
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                           x3="8.68402"
                           xFract="0.39649392"
                           y3="7.97648"
                           yFract="0.8892159"
                           z3="8.11609"
                           zFract="0.34429087"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0634"
                           xFract="0.06890243"
                           y3="0.6103"
                           yFract="0.06803608"
                           z3="5.39641"
                           zFract="0.2503508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35217"
                           xFract="0.06932487"
                           y3="2.84609"
                           yFract="0.31728137"
                           z3="5.50471"
                           zFract="0.24800432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64847"
                           xFract="0.31822503"
                           y3="0.62042"
                           yFract="0.06916426"
                           z3="5.54312"
                           zFract="0.24979196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93809"
                           xFract="0.31930938"
                           y3="2.84577"
                           yFract="0.31724569"
                           z3="5.66275"
                           zFract="0.24799468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26048"
                           xFract="0.14545429"
                           y3="1.31555"
                           yFract="0.14665717"
                           z3="7.65852"
                           zFract="0.35237633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51913"
                           xFract="0.15230997"
                           y3="3.38306"
                           yFract="0.37714264"
                           z3="7.76368"
                           zFract="0.35024976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77044"
                           xFract="0.38722211"
                           y3="1.33097"
                           yFract="0.14837619"
                           z3="7.82599"
                           zFract="0.35300419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12564"
                           xFract="0.39518159"
                           y3="3.54667"
                           yFract="0.39538184"
                           z3="7.8005"
                           zFract="0.34419144"/>
                     <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="3.63882"
                           xFract="0.06774428"
                           y3="5.11426"
                           yFract="0.57013636"
                           z3="5.72168"
                           zFract="0.25073363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91769"
                           xFract="0.06861635"
                           y3="7.32472"
                           yFract="0.81655786"
                           z3="5.83371"
                           zFract="0.24863389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22318"
                           xFract="0.31852925"
                           y3="5.09681"
                           yFract="0.56819104"
                           z3="5.87185"
                           zFract="0.25038603"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52208"
                           xFract="0.32019023"
                           y3="7.32793"
                           yFract="0.81691571"
                           z3="5.9968"
                           zFract="0.24880316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79897"
                           xFract="0.14464848"
                           y3="5.74888"
                           yFract="0.64088363"
                           z3="7.9496"
                           zFract="0.35137163"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10144"
                           xFract="0.14399573"
                           y3="8.02788"
                           yFract="0.89494595"
                           z3="7.96434"
                           zFract="0.34450215"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4028"
                           xFract="0.39633539"
                           y3="5.74908"
                           yFract="0.64090593"
                           z3="8.10999"
                           zFract="0.35142024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68442"
                           xFract="0.3970307"
                           y3="7.96751"
                           yFract="0.88821592"
                           z3="8.1050"
                           zFract="0.34378181"/>
                     <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="6.2342"
                           xFract="0.56876315"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.71274"
                           zFract="0.25034606"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5315"
                           xFract="0.57034833"
                           y3="2.8395"
                           yFract="0.31654671"
                           z3="5.83775"
                           zFract="0.24877301"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82127"
                           xFract="0.8176427"
                           y3="0.63138"
                           yFract="0.07038608"
                           z3="5.87086"
                           zFract="0.25030029"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10263"
                           xFract="0.81891984"
                           y3="2.83888"
                           yFract="0.3164776"
                           z3="5.99495"
                           zFract="0.24876693"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40701"
                           xFract="0.64589657"
                           y3="1.26233"
                           yFract="0.14072422"
                           z3="7.95295"
                           zFract="0.35149709"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69348"
                           xFract="0.64621496"
                           y3="3.49599"
                           yFract="0.38973205"
                           z3="7.9666"
                           zFract="0.3446981"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98071"
                           xFract="0.89442496"
                           y3="1.26696"
                           yFract="0.14124037"
                           z3="8.11299"
                           zFract="0.35160873"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26417"
                           xFract="0.89203624"
                           y3="3.54413"
                           yFract="0.39509868"
                           z3="8.11778"
                           zFract="0.34432802"/>
                     <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="8.81218"
                           xFract="0.56774419"
                           y3="5.11571"
                           yFract="0.57029801"
                           z3="6.03046"
                           zFract="0.25036227"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09266"
                           xFract="0.56873468"
                           y3="7.32684"
                           yFract="0.8167942"
                           z3="6.15484"
                           zFract="0.24883906"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39962"
                           xFract="0.81891795"
                           y3="5.09662"
                           yFract="0.56816986"
                           z3="6.18897"
                           zFract="0.25040174"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69787"
                           xFract="0.82063383"
                           y3="7.32562"
                           yFract="0.81665819"
                           z3="6.3089"
                           zFract="0.2485876"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96639"
                           xFract="0.64388428"
                           y3="5.75375"
                           yFract="0.64142654"
                           z3="8.27102"
                           zFract="0.35160767"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26504"
                           xFract="0.64309273"
                           y3="8.0286"
                           yFract="0.89502622"
                           z3="8.28001"
                           zFract="0.34448503"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57208"
                           xFract="0.89634295"
                           y3="5.74329"
                           yFract="0.64026046"
                           z3="8.42086"
                           zFract="0.35117128"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85628"
                           xFract="0.89613316"
                           y3="7.98251"
                           yFract="0.88988812"
                           z3="8.44192"
                           zFract="0.34471894"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.14081"
                           xFract="0.95176405"
                           y3="2.25382"
                           yFract="0.25125526"
                           z3="10.04289"
                           zFract="0.43760708"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01712"
                           xFract="0.20748567"
                           y3="6.73778"
                           yFract="0.75112595"
                           z3="9.85367"
                           zFract="0.4359812"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.08446"
                           xFract="0.46300045"
                           y3="2.25371"
                           yFract="0.251243"
                           z3="9.74173"
                           zFract="0.43799785"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.42835"
                           xFract="0.33436632"
                           y3="-0.05342"
                           yFract="-0.00595525"
                           z3="9.65412"
                           zFract="0.44538448"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60427"
                           xFract="0.57628517"
                           y3="4.59999"
                           yFract="0.51280568"
                           z3="9.95912"
                           zFract="0.43705821"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18665"
                           xFract="0.70721586"
                           y3="6.73742"
                           yFract="0.75108581"
                           z3="10.16946"
                           zFract="0.43595443"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.61273"
                           xFract="0.82599118"
                           y3="0.11803"
                           yFract="0.01315795"
                           z3="9.79791"
                           zFract="0.43691818"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.42732"
                           xFract="0.0713708"
                           y3="4.68079"
                           yFract="0.52181324"
                           z3="9.71234"
                           zFract="0.44022584"/>
                     <atom elementType="H"
                           id="a73"
                           x3="3.52553"
                           xFract="0.21708038"
                           y3="2.22782"
                           yFract="0.24835679"
                           z3="8.59559"
                           zFract="0.39138488"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" 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 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61048"
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                           zFract="0.24825233"/>
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                           y3="0.6237"
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                           z3="5.54773"
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                           y3="2.8436"
                           yFract="0.31700378"
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                           z3="7.65174"
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                           y3="3.42169"
                           yFract="0.3814491"
                           z3="7.72628"
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                           yFract="0.14600167"
                           z3="7.81668"
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                           yFract="0.39483002"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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="1.06307"
                           xFract="0.0688622"
                           y3="0.61045"
                           yFract="0.06805281"
                           z3="5.3958"
                           zFract="0.25032274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35404"
                           xFract="0.06959115"
                           y3="2.84455"
                           yFract="0.31710969"
                           z3="5.50924"
                           zFract="0.24821509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64846"
                           xFract="0.31806913"
                           y3="0.62321"
                           yFract="0.06947529"
                           z3="5.54704"
                           zFract="0.24997216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93612"
                           xFract="0.31922113"
                           y3="2.84393"
                           yFract="0.31704057"
                           z3="5.6670"
                           zFract="0.24820382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25426"
                           xFract="0.14568378"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.65276"
                           zFract="0.35214768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51972"
                           xFract="0.1505428"
                           y3="3.41591"
                           yFract="0.38080475"
                           z3="7.73187"
                           zFract="0.34869336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78025"
                           xFract="0.38917605"
                           y3="1.31286"
                           yFract="0.14635729"
                           z3="7.81807"
                           zFract="0.35263271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12043"
                           xFract="0.39491176"
                           y3="3.54246"
                           yFract="0.39491251"
                           z3="7.80371"
                           zFract="0.34436486"/>
                     <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="3.63909"
                           xFract="0.06774262"
                           y3="5.11476"
                           yFract="0.5701921"
                           z3="5.71986"
                           zFract="0.25064621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91884"
                           xFract="0.0687364"
                           y3="7.32456"
                           yFract="0.81654003"
                           z3="5.83445"
                           zFract="0.24866573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22395"
                           xFract="0.31862534"
                           y3="5.09642"
                           yFract="0.56814756"
                           z3="5.87103"
                           zFract="0.25034579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52202"
                           xFract="0.32022386"
                           y3="7.32722"
                           yFract="0.81683656"
                           z3="5.99636"
                           zFract="0.24878377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79804"
                           xFract="0.14451472"
                           y3="5.74967"
                           yFract="0.6409717"
                           z3="7.95185"
                           zFract="0.35147909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10018"
                           xFract="0.14404941"
                           y3="8.02472"
                           yFract="0.89459368"
                           z3="7.96571"
                           zFract="0.34457565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40244"
                           xFract="0.39632335"
                           y3="5.74867"
                           yFract="0.64086022"
                           z3="8.11036"
                           zFract="0.35143941"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68421"
                           xFract="0.39675273"
                           y3="7.97215"
                           yFract="0.88873319"
                           z3="8.11074"
                           zFract="0.34404531"/>
                     <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="6.23436"
                           xFract="0.56876196"
                           y3="0.6101"
                           yFract="0.06801379"
                           z3="5.7122"
                           zFract="0.25031964"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53144"
                           xFract="0.57032476"
                           y3="2.83982"
                           yFract="0.31658239"
                           z3="5.83763"
                           zFract="0.24876699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82118"
                           xFract="0.81765122"
                           y3="0.63107"
                           yFract="0.07035152"
                           z3="5.87162"
                           zFract="0.2503369"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10291"
                           xFract="0.81894135"
                           y3="2.83898"
                           yFract="0.31648875"
                           z3="5.99478"
                           zFract="0.24875794"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40813"
                           xFract="0.6460015"
                           y3="1.26239"
                           yFract="0.14073091"
                           z3="7.95343"
                           zFract="0.35151639"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69355"
                           xFract="0.64616731"
                           y3="3.49697"
                           yFract="0.3898413"
                           z3="7.96686"
                           zFract="0.34470852"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97987"
                           xFract="0.89434654"
                           y3="1.26691"
                           yFract="0.14123479"
                           z3="8.11341"
                           zFract="0.35163104"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26855"
                           xFract="0.89265343"
                           y3="3.54064"
                           yFract="0.39470962"
                           z3="8.12079"
                           zFract="0.34446313"/>
                     <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="8.81222"
                           xFract="0.56774306"
                           y3="5.1158"
                           yFract="0.57030804"
                           z3="6.03084"
                           zFract="0.25037992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09312"
                           xFract="0.56882135"
                           y3="7.32608"
                           yFract="0.81670947"
                           z3="6.15429"
                           zFract="0.24881307"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39929"
                           xFract="0.81890438"
                           y3="5.09629"
                           yFract="0.56813307"
                           z3="6.18799"
                           zFract="0.25035704"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69689"
                           xFract="0.82054243"
                           y3="7.32556"
                           yFract="0.81665151"
                           z3="6.30971"
                           zFract="0.24862872"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9669"
                           xFract="0.64396579"
                           y3="5.75317"
                           yFract="0.64136188"
                           z3="8.27189"
                           zFract="0.35164819"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2663"
                           xFract="0.64340111"
                           y3="8.02524"
                           yFract="0.89465165"
                           z3="8.28163"
                           zFract="0.34456338"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57263"
                           xFract="0.89632781"
                           y3="5.74452"
                           yFract="0.64039758"
                           z3="8.42284"
                           zFract="0.351261"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85626"
                           xFract="0.89610901"
                           y3="7.98291"
                           yFract="0.88993271"
                           z3="8.44191"
                           zFract="0.34471785"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.15643"
                           xFract="0.95333948"
                           y3="2.25264"
                           yFract="0.25112372"
                           z3="10.03259"
                           zFract="0.43707834"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01671"
                           xFract="0.20747769"
                           y3="6.73721"
                           yFract="0.7510624"
                           z3="9.85196"
                           zFract="0.43590271"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.0673"
                           xFract="0.46140555"
                           y3="2.25256"
                           yFract="0.2511148"
                           z3="9.72709"
                           zFract="0.43735902"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.43177"
                           xFract="0.33201643"
                           y3="-0.00515"
                           yFract="-0.00057412"
                           z3="9.60527"
                           zFract="0.44299073"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60468"
                           xFract="0.57628649"
                           y3="4.60068"
                           yFract="0.5128826"
                           z3="9.9585"
                           zFract="0.43702665"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18708"
                           xFract="0.70728352"
                           y3="6.73695"
                           yFract="0.75103342"
                           z3="10.16796"
                           zFract="0.43588325"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.61281"
                           xFract="0.82600502"
                           y3="0.11792"
                           yFract="0.01314569"
                           z3="9.79781"
                           zFract="0.43691342"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.42898"
                           xFract="0.07275906"
                           y3="4.65868"
                           yFract="0.51934842"
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06539"
                           xFract="0.06894819"
                           y3="0.61294"
                           yFract="0.06833039"
                           z3="5.3984"
                           zFract="0.25043448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35465"
                           xFract="0.06919864"
                           y3="2.85268"
                           yFract="0.31801602"
                           z3="5.50702"
                           zFract="0.24809508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64847"
                           xFract="0.31823836"
                           y3="0.62018"
                           yFract="0.0691375"
                           z3="5.54189"
                           zFract="0.24973437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93524"
                           xFract="0.31871181"
                           y3="2.85157"
                           yFract="0.31789227"
                           z3="5.66424"
                           zFract="0.24806347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24726"
                           xFract="0.14606166"
                           y3="1.2816"
                           yFract="0.14287243"
                           z3="7.68983"
                           zFract="0.35394743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51528"
                           xFract="0.14334326"
                           y3="3.53783"
                           yFract="0.39439636"
                           z3="7.72106"
                           zFract="0.34799287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7900"
                           xFract="0.39161843"
                           y3="1.28585"
                           yFract="0.14334622"
                           z3="7.85712"
                           zFract="0.35449088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12955"
                           xFract="0.39604711"
                           y3="3.53789"
                           yFract="0.39440305"
                           z3="7.82335"
                           zFract="0.34527219"/>
                     <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="3.63694"
                           xFract="0.06853934"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.74317"
                           zFract="0.25178168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91748"
                           xFract="0.0685705"
                           y3="7.32518"
                           yFract="0.81660914"
                           z3="5.83244"
                           zFract="0.24857385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22312"
                           xFract="0.31830022"
                           y3="5.10083"
                           yFract="0.56863919"
                           z3="5.8678"
                           zFract="0.25018853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51917"
                           xFract="0.32000556"
                           y3="7.32619"
                           yFract="0.81672174"
                           z3="5.99194"
                           zFract="0.24858532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78944"
                           xFract="0.14438642"
                           y3="5.73701"
                           yFract="0.63956037"
                           z3="7.95981"
                           zFract="0.35190036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10993"
                           xFract="0.14444768"
                           y3="8.03452"
                           yFract="0.89568618"
                           z3="7.97906"
                           zFract="0.3451606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40021"
                           xFract="0.39597396"
                           y3="5.75108"
                           yFract="0.64112889"
                           z3="8.11796"
                           zFract="0.35180016"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68186"
                           xFract="0.39471415"
                           y3="8.00477"
                           yFract="0.89236966"
                           z3="8.16481"
                           zFract="0.34654699"/>
                     <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="6.23045"
                           xFract="0.56823851"
                           y3="0.61272"
                           yFract="0.06830586"
                           z3="5.71568"
                           zFract="0.25049062"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53254"
                           xFract="0.57053105"
                           y3="2.83802"
                           yFract="0.31638172"
                           z3="5.83563"
                           zFract="0.24867252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82129"
                           xFract="0.81764575"
                           y3="0.63136"
                           yFract="0.07038385"
                           z3="5.87161"
                           zFract="0.25033563"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10157"
                           xFract="0.81888179"
                           y3="2.83772"
                           yFract="0.31634828"
                           z3="5.99301"
                           zFract="0.24868046"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3963"
                           xFract="0.64467248"
                           y3="1.26573"
                           yFract="0.14110325"
                           z3="7.96073"
                           zFract="0.35188914"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69291"
                           xFract="0.64610766"
                           y3="3.49693"
                           yFract="0.38983684"
                           z3="7.97203"
                           zFract="0.34495419"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98769"
                           xFract="0.89496474"
                           y3="1.26939"
                           yFract="0.14151126"
                           z3="8.1209"
                           zFract="0.35195749"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26027"
                           xFract="0.89204741"
                           y3="3.53714"
                           yFract="0.39431944"
                           z3="8.13571"
                           zFract="0.34519634"/>
                     <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="8.81191"
                           xFract="0.56769921"
                           y3="5.11605"
                           yFract="0.57033591"
                           z3="6.03001"
                           zFract="0.25034126"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09569"
                           xFract="0.56910531"
                           y3="7.32544"
                           yFract="0.81663813"
                           z3="6.15023"
                           zFract="0.2486153"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39995"
                           xFract="0.81876771"
                           y3="5.0999"
                           yFract="0.56853551"
                           z3="6.1858"
                           zFract="0.25024585"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69774"
                           xFract="0.82059294"
                           y3="7.32613"
                           yFract="0.81671505"
                           z3="6.30785"
                           zFract="0.24853762"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96772"
                           xFract="0.64391789"
                           y3="5.75546"
                           yFract="0.64161717"
                           z3="8.27897"
                           zFract="0.35197582"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25458"
                           xFract="0.64161904"
                           y3="8.03693"
                           yFract="0.89595485"
                           z3="8.29432"
                           zFract="0.34517601"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58027"
                           xFract="0.89783876"
                           y3="5.73061"
                           yFract="0.6388469"
                           z3="8.4321"
                           zFract="0.35169879"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85555"
                           xFract="0.89606037"
                           y3="7.98255"
                           yFract="0.88989258"
                           z3="8.44777"
                           zFract="0.3449968"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.1275"
                           xFract="0.95017647"
                           y3="2.25924"
                           yFract="0.25185948"
                           z3="10.03021"
                           zFract="0.43703858"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01539"
                           xFract="0.20731011"
                           y3="6.73793"
                           yFract="0.75114267"
                           z3="9.83274"
                           zFract="0.4349991"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.10112"
                           xFract="0.46420273"
                           y3="2.26106"
                           yFract="0.25206238"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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="1.06684"
                           xFract="0.06902171"
                           y3="0.61414"
                           yFract="0.06846417"
                           z3="5.40116"
                           zFract="0.25055842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35416"
                           xFract="0.06914017"
                           y3="2.85288"
                           yFract="0.31803831"
                           z3="5.51262"
                           zFract="0.24836019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64788"
                           xFract="0.31826296"
                           y3="0.61871"
                           yFract="0.06897363"
                           z3="5.54701"
                           zFract="0.24997993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93484"
                           xFract="0.3186526"
                           y3="2.85194"
                           yFract="0.31793352"
                           z3="5.67085"
                           zFract="0.24837566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24243"
                           xFract="0.14586188"
                           y3="1.27679"
                           yFract="0.14233621"
                           z3="7.6963"
                           zFract="0.35427445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5165"
                           xFract="0.14197851"
                           y3="3.56453"
                           yFract="0.39737287"
                           z3="7.70077"
                           zFract="0.34698809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80464"
                           xFract="0.39375383"
                           y3="1.27288"
                           yFract="0.14190033"
                           z3="7.85956"
                           zFract="0.35458534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12809"
                           xFract="0.39590598"
                           y3="3.53789"
                           yFract="0.39440305"
                           z3="7.82354"
                           zFract="0.34528536"/>
                     <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="3.63707"
                           xFract="0.06827592"
                           y3="5.10164"
                           yFract="0.56872949"
                           z3="5.73843"
                           zFract="0.25154951"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91698"
                           xFract="0.06853883"
                           y3="7.32488"
                           yFract="0.8165757"
                           z3="5.83529"
                           zFract="0.24871017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22322"
                           xFract="0.31836153"
                           y3="5.0999"
                           yFract="0.56853551"
                           z3="5.87072"
                           zFract="0.25032747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5218"
                           xFract="0.32016428"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="5.99852"
                           zFract="0.2488851"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79598"
                           xFract="0.14467043"
                           y3="5.74328"
                           yFract="0.64025935"
                           z3="7.96294"
                           zFract="0.35201859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1113"
                           xFract="0.14432745"
                           y3="8.03907"
                           yFract="0.89619341"
                           z3="7.9768"
                           zFract="0.34504249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4013"
                           xFract="0.39593384"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.11671"
                           zFract="0.3517337"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6816"
                           xFract="0.39459461"
                           y3="8.00647"
                           yFract="0.89255917"
                           z3="8.16639"
                           zFract="0.3466194"/>
                     <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="6.22856"
                           xFract="0.56799418"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.71797"
                           zFract="0.2506022"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53174"
                           xFract="0.57040818"
                           y3="2.83884"
                           yFract="0.31647314"
                           z3="5.83695"
                           zFract="0.2487357"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82088"
                           xFract="0.81764277"
                           y3="0.6307"
                           yFract="0.07031027"
                           z3="5.87443"
                           zFract="0.25047087"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10189"
                           xFract="0.81887885"
                           y3="2.83833"
                           yFract="0.31641628"
                           z3="5.99438"
                           zFract="0.24874311"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39739"
                           xFract="0.64480672"
                           y3="1.26521"
                           yFract="0.14104528"
                           z3="7.95933"
                           zFract="0.35182085"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6934"
                           xFract="0.64621556"
                           y3="3.49584"
                           yFract="0.38971533"
                           z3="7.96844"
                           zFract="0.34478533"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98724"
                           xFract="0.89493124"
                           y3="1.26921"
                           yFract="0.1414912"
                           z3="8.11983"
                           zFract="0.35190864"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2609"
                           xFract="0.89212886"
                           y3="3.53677"
                           yFract="0.39427819"
                           z3="8.13565"
                           zFract="0.34519231"/>
                     <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="8.8116"
                           xFract="0.56765702"
                           y3="5.11627"
                           yFract="0.57036044"
                           z3="6.03168"
                           zFract="0.25042053"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09217"
                           xFract="0.56867565"
                           y3="7.32705"
                           yFract="0.81681761"
                           z3="6.15641"
                           zFract="0.24891415"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39936"
                           xFract="0.818734"
                           y3="5.09948"
                           yFract="0.56848869"
                           z3="6.18815"
                           zFract="0.25035905"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69757"
                           xFract="0.82058206"
                           y3="7.32603"
                           yFract="0.8167039"
                           z3="6.31085"
                           zFract="0.24867972"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96693"
                           xFract="0.64368048"
                           y3="5.75836"
                           yFract="0.64194046"
                           z3="8.27773"
                           zFract="0.35191479"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25407"
                           xFract="0.64135928"
                           y3="8.04072"
                           yFract="0.89637735"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06858"
                           xFract="0.06904108"
                           y3="0.61682"
                           yFract="0.06876293"
                           z3="5.40285"
                           zFract="0.25062861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35335"
                           xFract="0.06917294"
                           y3="2.85088"
                           yFract="0.31781535"
                           z3="5.51982"
                           zFract="0.24870535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64697"
                           xFract="0.31814612"
                           y3="0.61923"
                           yFract="0.0690316"
                           z3="5.55675"
                           zFract="0.25044093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93437"
                           xFract="0.31872211"
                           y3="2.84987"
                           yFract="0.31770276"
                           z3="5.67963"
                           zFract="0.24879445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23726"
                           xFract="0.1455948"
                           y3="1.2726"
                           yFract="0.14186911"
                           z3="7.69988"
                           zFract="0.35446517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5209"
                           xFract="0.14210674"
                           y3="3.56988"
                           yFract="0.39796929"
                           z3="7.6803"
                           zFract="0.34600131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8197"
                           xFract="0.39582211"
                           y3="1.26185"
                           yFract="0.14067071"
                           z3="7.85806"
                           zFract="0.35448958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12304"
                           xFract="0.39541783"
                           y3="3.53789"
                           yFract="0.39440305"
                           z3="7.82414"
                           zFract="0.34532822"/>
                     <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="3.63791"
                           xFract="0.06740143"
                           y3="5.11885"
                           yFract="0.57064805"
                           z3="5.7222"
                           zFract="0.25075311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91878"
                           xFract="0.06871061"
                           y3="7.32492"
                           yFract="0.81658016"
                           z3="5.83799"
                           zFract="0.24883221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22367"
                           xFract="0.3184911"
                           y3="5.09835"
                           yFract="0.56836272"
                           z3="5.87508"
                           zFract="0.25053433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52585"
                           xFract="0.32043971"
                           y3="7.3300"
                           yFract="0.81714648"
                           z3="6.00784"
                           zFract="0.24930936"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80555"
                           xFract="0.14484917"
                           y3="5.75672"
                           yFract="0.64175763"
                           z3="7.96914"
                           zFract="0.35226086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11055"
                           xFract="0.14401228"
                           y3="8.04344"
                           yFract="0.89668058"
                           z3="7.97451"
                           zFract="0.34492938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40546"
                           xFract="0.39617159"
                           y3="5.75666"
                           yFract="0.64175095"
                           z3="8.11456"
                           zFract="0.35161538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68102"
                           xFract="0.39470403"
                           y3="8.00349"
                           yFract="0.89222696"
                           z3="8.16287"
                           zFract="0.34646008"/>
                     <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="6.22737"
                           xFract="0.56775864"
                           y3="0.6160"
                           yFract="0.06867152"
                           z3="5.71756"
                           zFract="0.25058267"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52998"
                           xFract="0.57017752"
                           y3="2.83993"
                           yFract="0.31659465"
                           z3="5.83818"
                           zFract="0.24879695"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82042"
                           xFract="0.81760441"
                           y3="0.63059"
                           yFract="0.07029801"
                           z3="5.87722"
                           zFract="0.25060393"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10295"
                           xFract="0.81894022"
                           y3="2.83907"
                           yFract="0.31649878"
                           z3="5.99546"
                           zFract="0.24878974"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40464"
                           xFract="0.64556141"
                           y3="1.26424"
                           yFract="0.14093714"
                           z3="7.9581"
                           zFract="0.35174356"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6939"
                           xFract="0.64618615"
                           y3="3.49724"
                           yFract="0.3898714"
                           z3="7.9671"
                           zFract="0.34471837"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98337"
                           xFract="0.89459602"
                           y3="1.26851"
                           yFract="0.14141316"
                           z3="8.1186"
                           zFract="0.35186298"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26376"
                           xFract="0.89240976"
                           y3="3.53669"
                           yFract="0.39426927"
                           z3="8.1362"
                           zFract="0.34521012"/>
                     <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="8.81123"
                           xFract="0.56757239"
                           y3="5.11715"
                           yFract="0.57045854"
                           z3="6.03322"
                           zFract="0.25049274"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <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 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06881"
                           xFract="0.0689356"
                           y3="0.61912"
                           yFract="0.06901934"
                           z3="5.40116"
                           zFract="0.25054442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3535"
                           xFract="0.06917078"
                           y3="2.85118"
                           yFract="0.3178488"
                           z3="5.51985"
                           zFract="0.24870583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64685"
                           xFract="0.31794627"
                           y3="0.62262"
                           yFract="0.06940951"
                           z3="5.56268"
                           zFract="0.25071521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9341"
                           xFract="0.31874044"
                           y3="2.84907"
                           yFract="0.31761358"
                           z3="5.67946"
                           zFract="0.24878855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23035"
                           xFract="0.1453511"
                           y3="1.26496"
                           yFract="0.14101741"
                           z3="7.69843"
                           zFract="0.3544295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52542"
                           xFract="0.14246759"
                           y3="3.57125"
                           yFract="0.39812201"
                           z3="7.6715"
                           zFract="0.34557106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82168"
                           xFract="0.39619565"
                           y3="1.25857"
                           yFract="0.14030505"
                           z3="7.85794"
                           zFract="0.35448369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12042"
                           xFract="0.39511181"
                           y3="3.53884"
                           yFract="0.39450895"
                           z3="7.82821"
                           zFract="0.3455261"/>
                     <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="3.63845"
                           xFract="0.06666897"
                           y3="5.13298"
                           yFract="0.57222326"
                           z3="5.71374"
                           zFract="0.25032907"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92353"
                           xFract="0.06898207"
                           y3="7.3283"
                           yFract="0.81695696"
                           z3="5.83702"
                           zFract="0.24876713"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2236"
                           xFract="0.31850044"
                           y3="5.09806"
                           yFract="0.56833039"
                           z3="5.87741"
                           zFract="0.25064488"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52662"
                           xFract="0.32047749"
                           y3="7.33066"
                           yFract="0.81722005"
                           z3="6.0096"
                           zFract="0.24938902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80352"
                           xFract="0.14435196"
                           y3="5.76214"
                           yFract="0.64236185"
                           z3="7.97273"
                           zFract="0.35242693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10889"
                           xFract="0.14366134"
                           y3="8.04687"
                           yFract="0.89706295"
                           z3="7.97646"
                           zFract="0.34502039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40961"
                           xFract="0.39655164"
                           y3="5.75704"
                           yFract="0.64179331"
                           z3="8.11331"
                           zFract="0.35154383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68053"
                           xFract="0.39475495"
                           y3="8.00172"
                           yFract="0.89202964"
                           z3="8.16511"
                           zFract="0.34657006"/>
                     <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="6.2286"
                           xFract="0.56781035"
                           y3="0.61721"
                           yFract="0.06880641"
                           z3="5.71383"
                           zFract="0.25040124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52891"
                           xFract="0.57003744"
                           y3="2.84059"
                           yFract="0.31666823"
                           z3="5.83918"
                           zFract="0.24884609"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82066"
                           xFract="0.81756486"
                           y3="0.63172"
                           yFract="0.07042398"
                           z3="5.87554"
                           zFract="0.25052214"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10331"
                           xFract="0.81893837"
                           y3="2.83973"
                           yFract="0.31657235"
                           z3="5.99584"
                           zFract="0.24880552"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41243"
                           xFract="0.64623501"
                           y3="1.26567"
                           yFract="0.14109656"
                           z3="7.95998"
                           zFract="0.35180733"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69379"
                           xFract="0.64601281"
                           y3="3.50017"
                           yFract="0.39019803"
                           z3="7.96996"
                           zFract="0.34484864"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98006"
                           xFract="0.89420554"
                           y3="1.26978"
                           yFract="0.14155474"
                           z3="8.12004"
                           zFract="0.3519383"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26558"
                           xFract="0.89250184"
                           y3="3.5382"
                           yFract="0.39443761"
                           z3="8.14037"
                           zFract="0.34539896"/>
                     <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"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.18">
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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"
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                           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="1.06759"
                           xFract="0.06875491"
                           y3="0.62025"
                           yFract="0.06914531"
                           z3="5.39876"
                           zFract="0.25043289"/>
                     <atom elementType="Cu"
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                           x3="2.35371"
                           xFract="0.06891009"
                           y3="2.85624"
                           yFract="0.31841289"
                           z3="5.51576"
                           zFract="0.24850393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64763"
                           xFract="0.31790172"
                           y3="0.62478"
                           yFract="0.06965031"
                           z3="5.56378"
                           zFract="0.25076122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93513"
                           xFract="0.31865175"
                           y3="2.85246"
                           yFract="0.31799149"
                           z3="5.67332"
                           zFract="0.24849041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22064"
                           xFract="0.14487007"
                           y3="1.25672"
                           yFract="0.14009882"
                           z3="7.69008"
                           zFract="0.35407758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52738"
                           xFract="0.14233275"
                           y3="3.57709"
                           yFract="0.39877305"
                           z3="7.64986"
                           zFract="0.34453533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8203"
                           xFract="0.39625161"
                           y3="1.25516"
                           yFract="0.13992491"
                           z3="7.85409"
                           zFract="0.35431184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12278"
                           xFract="0.39513614"
                           y3="3.54251"
                           yFract="0.39491808"
                           z3="7.82995"
                           zFract="0.3455952"/>
                     <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"
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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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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63896"
                           xFract="0.06642729"
                           y3="5.13822"
                           yFract="0.57280742"
                           z3="5.71533"
                           zFract="0.25039381"/>
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                           id="a26"
                           x3="4.92727"
                           xFract="0.06900874"
                           y3="7.33433"
                           yFract="0.81762918"
                           z3="5.83549"
                           zFract="0.24867413"/>
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                           id="a27"
                           x3="6.22243"
                           xFract="0.31835957"
                           y3="5.09856"
                           yFract="0.56838613"
                           z3="5.87918"
                           zFract="0.25073088"/>
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                           id="a28"
                           x3="7.52604"
                           xFract="0.32035201"
                           y3="7.33191"
                           yFract="0.8173594"
                           z3="6.00795"
                           zFract="0.24931081"/>
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                           id="a29"
                           x3="4.7994"
                           xFract="0.14389151"
                           y3="5.76326"
                           yFract="0.64248671"
                           z3="7.96895"
                           zFract="0.35225872"/>
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                           id="a30"
                           x3="6.1067"
                           xFract="0.14345298"
                           y3="8.04681"
                           yFract="0.89705627"
                           z3="7.97923"
                           zFract="0.34515741"/>
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                           id="a31"
                           x3="7.40759"
                           xFract="0.39633361"
                           y3="5.75745"
                           yFract="0.64183901"
                           z3="8.11113"
                           zFract="0.35144619"/>
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                           id="a32"
                           x3="8.68194"
                           xFract="0.39507672"
                           y3="7.99838"
                           yFract="0.8916573"
                           z3="8.16424"
                           zFract="0.34653055"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"/>
                     <atom elementType="Cu"
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                           x3="6.2305"
                           xFract="0.56798401"
                           y3="0.61739"
                           yFract="0.06882648"
                           z3="5.71276"
                           zFract="0.250345"/>
                     <atom elementType="Cu"
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                           x3="7.52846"
                           xFract="0.56992897"
                           y3="2.84176"
                           yFract="0.31679866"
                           z3="5.84235"
                           zFract="0.2489949"/>
                     <atom elementType="Cu"
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                           x3="8.82156"
                           xFract="0.81754357"
                           y3="0.63367"
                           yFract="0.07064137"
                           z3="5.87189"
                           zFract="0.25034419"/>
                     <atom elementType="Cu"
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                           x3="10.10299"
                           xFract="0.81881581"
                           y3="2.84138"
                           yFract="0.3167563"
                           z3="5.99864"
                           zFract="0.2489357"/>
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                           id="a45"
                           x3="7.41569"
                           xFract="0.64636967"
                           y3="1.26892"
                           yFract="0.14145887"
                           z3="7.96211"
                           zFract="0.35189293"/>
                     <atom elementType="Cu"
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                           x3="8.69411"
                           xFract="0.64600876"
                           y3="3.5008"
                           yFract="0.39026826"
                           z3="7.96962"
                           zFract="0.34483064"/>
                     <atom elementType="Cu"
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                           x3="9.97867"
                           xFract="0.89383961"
                           y3="1.27395"
                           yFract="0.14201961"
                           z3="8.12259"
                           zFract="0.35205558"/>
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                           id="a48"
                           x3="11.26634"
                           xFract="0.89243092"
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                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.20">
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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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.06629"
                           xFract="0.06860704"
                           y3="0.62065"
                           yFract="0.0691899"
                           z3="5.39831"
                           zFract="0.25041476"/>
                     <atom elementType="Cu"
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                           x3="2.35082"
                           xFract="0.06840139"
                           y3="2.86037"
                           yFract="0.3188733"
                           z3="5.50815"
                           zFract="0.24814656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64827"
                           xFract="0.31795803"
                           y3="0.62488"
                           yFract="0.06966146"
                           z3="5.55939"
                           zFract="0.25055222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93998"
                           xFract="0.31894732"
                           y3="2.85558"
                           yFract="0.31833931"
                           z3="5.66492"
                           zFract="0.24807515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21665"
                           xFract="0.1445599"
                           y3="1.25536"
                           yFract="0.1399472"
                           z3="7.67945"
                           zFract="0.35359016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52611"
                           xFract="0.14230605"
                           y3="3.57536"
                           yFract="0.39858019"
                           z3="7.63164"
                           zFract="0.34368282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81982"
                           xFract="0.39641179"
                           y3="1.25144"
                           yFract="0.1395102"
                           z3="7.84623"
                           zFract="0.35394884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12557"
                           xFract="0.39537307"
                           y3="3.5431"
                           yFract="0.39498386"
                           z3="7.83238"
                           zFract="0.34570074"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64004"
                           xFract="0.06637675"
                           y3="5.14101"
                           yFract="0.57311844"
                           z3="5.71335"
                           zFract="0.25029268"/>
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                           id="a26"
                           x3="4.92645"
                           xFract="0.06873789"
                           y3="7.33778"
                           yFract="0.81801379"
                           z3="5.83367"
                           zFract="0.24858492"/>
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                           id="a27"
                           x3="6.22162"
                           xFract="0.31814134"
                           y3="5.10108"
                           yFract="0.56866706"
                           z3="5.87738"
                           zFract="0.25064413"/>
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                           id="a28"
                           x3="7.52547"
                           xFract="0.32019807"
                           y3="7.33369"
                           yFract="0.81755784"
                           z3="6.00642"
                           zFract="0.24923734"/>
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                           id="a29"
                           x3="4.79919"
                           xFract="0.14388621"
                           y3="5.76299"
                           yFract="0.64245661"
                           z3="7.96379"
                           zFract="0.35201649"/>
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                           id="a30"
                           x3="6.10484"
                           xFract="0.14352863"
                           y3="8.04221"
                           yFract="0.89654346"
                           z3="7.98078"
                           zFract="0.34524354"/>
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                           id="a31"
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                           xFract="0.39594383"
                           y3="5.75775"
                           yFract="0.64187246"
                           z3="8.1110"
                           zFract="0.3514507"/>
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                           x3="8.68336"
                           xFract="0.39534782"
                           y3="7.99597"
                           yFract="0.89138864"
                           z3="8.1636"
                           zFract="0.34650031"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"
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                           x3="6.23133"
                           xFract="0.56802038"
                           y3="0.61818"
                           yFract="0.06891454"
                           z3="5.71599"
                           zFract="0.25049358"/>
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                           id="a42"
                           x3="7.52842"
                           xFract="0.56988623"
                           y3="2.84246"
                           yFract="0.31687669"
                           z3="5.8437"
                           zFract="0.24905749"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82229"
                           xFract="0.81740701"
                           y3="0.6374"
                           yFract="0.07105718"
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                     <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"
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                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           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"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06608"
                           xFract="0.06858396"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.39841"
                           zFract="0.25042"/>
                     <atom elementType="Cu"
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                           xFract="0.0682967"
                           y3="2.86088"
                           yFract="0.31893015"
                           z3="5.50645"
                           zFract="0.24806784"/>
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                           xFract="0.31796369"
                           y3="0.6249"
                           yFract="0.06966369"
                           z3="5.55834"
                           zFract="0.25050247"/>
                     <atom elementType="Cu"
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                           xFract="0.31904084"
                           y3="2.85595"
                           yFract="0.31838056"
                           z3="5.66324"
                           zFract="0.24799192"/>
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                           y3="1.25536"
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                           z3="7.67747"
                           zFract="0.35349796"/>
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                           xFract="0.14229345"
                           y3="3.57503"
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                           z3="7.62928"
                           zFract="0.34357302"/>
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                           xFract="0.39646117"
                           y3="1.25069"
                           yFract="0.13942659"
                           z3="7.84464"
                           zFract="0.35387489"/>
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                           xFract="0.39541706"
                           y3="3.54283"
                           yFract="0.39495376"
                           z3="7.83314"
                           zFract="0.34573615"/>
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                           xFract="0.16843382"
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                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="3.64028"
                           xFract="0.06635553"
                           y3="5.14181"
                           yFract="0.57320763"
                           z3="5.71237"
                           zFract="0.25024444"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92608"
                           xFract="0.06867825"
                           y3="7.33821"
                           yFract="0.81806172"
                           z3="5.83327"
                           zFract="0.24856641"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22155"
                           xFract="0.3181007"
                           y3="5.10169"
                           yFract="0.56873506"
                           z3="5.87676"
                           zFract="0.25061409"/>
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                           id="a28"
                           x3="7.52535"
                           xFract="0.32016759"
                           y3="7.33403"
                           yFract="0.81759574"
                           z3="6.00617"
                           zFract="0.24922533"/>
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                           id="a29"
                           x3="4.79911"
                           xFract="0.14389291"
                           y3="5.76273"
                           yFract="0.64242763"
                           z3="7.96305"
                           zFract="0.35198226"/>
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                           xFract="0.14354835"
                           y3="8.04135"
                           yFract="0.89644759"
                           z3="7.9809"
                           zFract="0.34525147"/>
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                           id="a31"
                           x3="7.40332"
                           xFract="0.39590642"
                           y3="5.75771"
                           yFract="0.641868"
                           z3="8.11118"
                           zFract="0.35146044"/>
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                           id="a32"
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                           xFract="0.39537301"
                           y3="7.99576"
                           yFract="0.89136523"
                           z3="8.16392"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
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                           xFract="0.56801838"
                           y3="0.61839"
                           yFract="0.06893795"
                           z3="5.71675"
                           zFract="0.25052878"/>
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                           xFract="0.5698822"
                           y3="2.84255"
                           yFract="0.31688673"
                           z3="5.8437"
                           zFract="0.24905731"/>
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                           xFract="0.81737003"
                           y3="0.63824"
                           yFract="0.07115083"
                           z3="5.87054"
                           zFract="0.25027051"/>
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                           x3="10.1040"
                           xFract="0.81881959"
                           y3="2.84307"
                           yFract="0.3169447"
                           z3="6.00148"
                           zFract="0.24906387"/>
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                           xFract="0.64579227"
                           y3="1.27091"
                           yFract="0.14168071"
                           z3="7.96508"
                           zFract="0.35204357"/>
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                           xFract="0.64581945"
                           y3="3.50635"
                           yFract="0.39088698"
                           z3="7.97316"
                           zFract="0.34498473"/>
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                           xFract="0.893632"
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                           yFract="0.14230054"
                           z3="8.12683"
                           zFract="0.35225331"/>
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                     <scalar units="unit:dalton">4350.567999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62003"
                           yFract="0.06912078"
                           z3="5.39955"
                           zFract="0.25047663"/>
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                           xFract="0.06818932"
                           y3="2.85975"
                           yFract="0.31880418"
                           z3="5.5037"
                           zFract="0.24794514"/>
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                           x3="3.64824"
                           xFract="0.31793514"
                           y3="0.62524"
                           yFract="0.06970159"
                           z3="5.55586"
                           zFract="0.25038526"/>
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                           x3="4.94332"
                           xFract="0.31926962"
                           y3="2.85559"
                           yFract="0.31834042"
                           z3="5.66272"
                           zFract="0.24796177"/>
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                           y3="1.25433"
                           yFract="0.13983238"
                           z3="7.67195"
                           zFract="0.35324014"/>
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                           xFract="0.14208512"
                           y3="3.57953"
                           yFract="0.39904506"
                           z3="7.62889"
                           zFract="0.34354588"/>
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                           x3="4.82025"
                           xFract="0.3965944"
                           y3="1.2489"
                           yFract="0.13922704"
                           z3="7.8397"
                           zFract="0.35364395"/>
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                           xFract="0.39524181"
                           y3="3.54193"
                           yFract="0.39485343"
                           z3="7.83216"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
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                           yFract="0.57343282"
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                           y3="5.10237"
                           yFract="0.56881087"
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                           y3="7.33464"
                           yFract="0.81766374"
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                           yFract="0.64216788"
                           z3="7.96317"
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                           y3="8.04135"
                           yFract="0.89644759"
                           z3="7.97874"
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                           y3="5.75778"
                           yFract="0.6418758"
                           z3="8.11179"
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                           y3="7.99611"
                           yFract="0.89140424"
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                           z3="1.74864"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06544"
                           xFract="0.06856041"
                           y3="0.62001"
                           yFract="0.06911855"
                           z3="5.39959"
                           zFract="0.25047863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3482"
                           xFract="0.06818533"
                           y3="2.8597"
                           yFract="0.31879861"
                           z3="5.50358"
                           zFract="0.24793977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64823"
                           xFract="0.31793362"
                           y3="0.62525"
                           yFract="0.06970271"
                           z3="5.55576"
                           zFract="0.25038056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94341"
                           xFract="0.31927943"
                           y3="2.85557"
                           yFract="0.31833819"
                           z3="5.6627"
                           zFract="0.2479606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21599"
                           xFract="0.14455552"
                           y3="1.25429"
                           yFract="0.13982792"
                           z3="7.67172"
                           zFract="0.35322939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52624"
                           xFract="0.14207706"
                           y3="3.57971"
                           yFract="0.39906513"
                           z3="7.62887"
                           zFract="0.34354458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82026"
                           xFract="0.39659981"
                           y3="1.24882"
                           yFract="0.13921813"
                           z3="7.83949"
                           zFract="0.35363416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12344"
                           xFract="0.39523437"
                           y3="3.54189"
                           yFract="0.39484897"
                           z3="7.83212"
                           zFract="0.34569664"/>
                     <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="3.64058"
                           xFract="0.06626791"
                           y3="5.14391"
                           yFract="0.57344174"
                           z3="5.70663"
                           zFract="0.24996943"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92458"
                           xFract="0.06853436"
                           y3="7.33819"
                           yFract="0.81805949"
                           z3="5.83347"
                           zFract="0.2485802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2228"
                           xFract="0.3181821"
                           y3="5.1024"
                           yFract="0.56881421"
                           z3="5.87601"
                           zFract="0.25057393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52548"
                           xFract="0.32014517"
                           y3="7.33466"
                           yFract="0.81766597"
                           z3="6.00719"
                           zFract="0.24927199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7973"
                           xFract="0.14385233"
                           y3="5.76031"
                           yFract="0.64215785"
                           z3="7.96318"
                           zFract="0.35199766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10503"
                           xFract="0.14359475"
                           y3="8.04135"
                           yFract="0.89644759"
                           z3="7.97865"
                           zFract="0.345144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4051"
                           xFract="0.39607459"
                           y3="5.75778"
                           yFract="0.6418758"
                           z3="8.11182"
                           zFract="0.35148536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68235"
                           xFract="0.3952413"
                           y3="7.99613"
                           yFract="0.89140647"
                           z3="8.16366"
                           zFract="0.34650578"/>
                     <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="6.23175"
                           xFract="0.56806153"
                           y3="0.61817"
                           yFract="0.06891343"
                           z3="5.71715"
                           zFract="0.25054708"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52998"
                           xFract="0.56996039"
                           y3="2.84384"
                           yFract="0.31703054"
                           z3="5.84387"
                           zFract="0.2490587"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82192"
                           xFract="0.81720909"
                           y3="0.64032"
                           yFract="0.07138271"
                           z3="5.8728"
                           zFract="0.25037495"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10387"
                           xFract="0.81874816"
                           y3="2.84413"
                           yFract="0.31706287"
                           z3="6.00204"
                           zFract="0.24908888"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40946"
                           xFract="0.64563806"
                           y3="1.27125"
                           yFract="0.14171862"
                           z3="7.9649"
                           zFract="0.35203856"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6957"
                           xFract="0.64583149"
                           y3="3.50676"
                           yFract="0.39093268"
                           z3="7.97129"
                           zFract="0.34489484"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97699"
                           xFract="0.89358892"
                           y3="1.27554"
                           yFract="0.14219686"
                           z3="8.12677"
                           zFract="0.35225486"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26698"
                           xFract="0.89246946"
                           y3="3.54122"
                           yFract="0.39477428"
                           z3="8.14892"
                           zFract="0.34579301"/>
                     <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="8.81068"
                           xFract="0.56734041"
                           y3="5.12037"
                           yFract="0.5708175"
                           z3="6.02981"
                           zFract="0.25032817"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08903"
                           xFract="0.56806392"
                           y3="7.3326"
                           yFract="0.81743632"
                           z3="6.16369"
                           zFract="0.24925719"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39796"
                           xFract="0.81842986"
                           y3="5.10252"
                           yFract="0.56882759"
                           z3="6.1940"
                           zFract="0.25063384"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69259"
                           xFract="0.8194293"
                           y3="7.33812"
                           yFract="0.81805169"
                           z3="6.30868"
                           zFract="0.24857159"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96627"
                           xFract="0.64349729"
                           y3="5.76051"
                           yFract="0.64218014"
                           z3="8.27417"
                           zFract="0.35174525"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26695"
                           xFract="0.64270816"
                           y3="8.03885"
                           yFract="0.89616889"
                           z3="8.29477"
                           zFract="0.34515832"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57228"
                           xFract="0.89562594"
                           y3="5.75655"
                           yFract="0.64173868"
                           z3="8.43361"
                           zFract="0.35174972"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85835"
                           xFract="0.89576961"
                           y3="7.99266"
                           yFract="0.89101964"
                           z3="8.43398"
                           zFract="0.34432164"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.16438"
                           xFract="0.95495426"
                           y3="2.2374"
                           yFract="0.24942476"
                           z3="10.03564"
                           zFract="0.43722466"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98165"
                           xFract="0.20522924"
                           y3="6.71667"
                           yFract="0.74877261"
                           z3="9.82816"
                           zFract="0.43491602"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.03349"
                           xFract="0.45900583"
                           y3="2.23692"
                           yFract="0.24937125"
                           z3="9.71453"
                           zFract="0.4368905"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44087"
                           xFract="0.3408659"
                           y3="-0.14867"
                           yFract="-0.01657369"
                           z3="9.62144"
                           zFract="0.44396658"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60047"
                           xFract="0.57530367"
                           y3="4.61105"
                           yFract="0.51403864"
                           z3="9.95704"
                           zFract="0.43695264"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.21378"
                           xFract="0.710924"
                           y3="6.71787"
                           yFract="0.74890638"
                           z3="10.14957"
                           zFract="0.43497099"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.60829"
                           xFract="0.82646937"
                           y3="0.10169"
                           yFract="0.01133637"
                           z3="9.79471"
                           zFract="0.43680741"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.42104"
                           xFract="0.07259794"
                           y3="4.64776"
                           yFract="0.51813106"
                           z3="9.67276"
                           zFract="0.43843295"/>
                     <atom elementType="H"
                           id="a73"
                           x3="3.48568"
                           xFract="0.21890913"
                           y3="2.12552"
                           yFract="0.23695241"
                           z3="8.31806"
                           zFract="0.3785853"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61963"
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                           z3="5.39895"
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                           y3="2.8587"
                           yFract="0.31868713"
                           z3="5.50409"
                           zFract="0.24796439"/>
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                           y3="0.62532"
                           yFract="0.06971051"
                           z3="5.55394"
                           zFract="0.25029449"/>
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                           yFract="0.31831255"
                           z3="5.66401"
                           zFract="0.24802272"/>
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                           y3="1.25452"
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                           yFract="0.39891798"
                           z3="7.62725"
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                           yFract="0.1392237"
                           z3="7.83553"
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                           yFract="0.39479769"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="1.06402"
                           xFract="0.06845092"
                           y3="0.61951"
                           yFract="0.06906281"
                           z3="5.39874"
                           zFract="0.25044349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34871"
                           xFract="0.06830737"
                           y3="2.85839"
                           yFract="0.31865257"
                           z3="5.50425"
                           zFract="0.24797208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64829"
                           xFract="0.31793442"
                           y3="0.62534"
                           yFract="0.06971274"
                           z3="5.55336"
                           zFract="0.25026708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94342"
                           xFract="0.31929706"
                           y3="2.85527"
                           yFract="0.31830475"
                           z3="5.66443"
                           zFract="0.24804264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21565"
                           xFract="0.14450599"
                           y3="1.25459"
                           yFract="0.13986136"
                           z3="7.66584"
                           zFract="0.35295263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52654"
                           xFract="0.14220268"
                           y3="3.57797"
                           yFract="0.39887116"
                           z3="7.62673"
                           zFract="0.34344572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81959"
                           xFract="0.39653116"
                           y3="1.24889"
                           yFract="0.13922593"
                           z3="7.83427"
                           zFract="0.35338985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12093"
                           xFract="0.39502506"
                           y3="3.54129"
                           yFract="0.39478208"
                           z3="7.82925"
                           zFract="0.34556957"/>
                     <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="3.64093"
                           xFract="0.06634839"
                           y3="5.14307"
                           yFract="0.57334809"
                           z3="5.70169"
                           zFract="0.24973691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92394"
                           xFract="0.06849915"
                           y3="7.33771"
                           yFract="0.81800598"
                           z3="5.83419"
                           zFract="0.2486168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22413"
                           xFract="0.31829456"
                           y3="5.10269"
                           yFract="0.56884654"
                           z3="5.87679"
                           zFract="0.25060638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52601"
                           xFract="0.32019307"
                           y3="7.33472"
                           yFract="0.81767266"
                           z3="6.00789"
                           zFract="0.24930337"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79802"
                           xFract="0.14391249"
                           y3="5.76048"
                           yFract="0.6421768"
                           z3="7.96331"
                           zFract="0.35200142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10441"
                           xFract="0.14366532"
                           y3="8.0390"
                           yFract="0.89618561"
                           z3="7.97888"
                           zFract="0.34516056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40558"
                           xFract="0.39611488"
                           y3="5.75789"
                           yFract="0.64188807"
                           z3="8.1136"
                           zFract="0.35156772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68115"
                           xFract="0.39515418"
                           y3="7.99561"
                           yFract="0.8913485"
                           z3="8.16024"
                           zFract="0.34634886"/>
                     <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="6.23282"
                           xFract="0.56817329"
                           y3="0.61802"
                           yFract="0.06889671"
                           z3="5.71459"
                           zFract="0.25042354"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53148"
                           xFract="0.57000599"
                           y3="2.84563"
                           yFract="0.31723009"
                           z3="5.84328"
                           zFract="0.24902357"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82127"
                           xFract="0.81707351"
                           y3="0.64163"
                           yFract="0.07152874"
                           z3="5.87486"
                           zFract="0.25047177"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10378"
                           xFract="0.81867283"
                           y3="2.84533"
                           yFract="0.31719664"
                           z3="6.00145"
                           zFract="0.24905932"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40933"
                           xFract="0.64559939"
                           y3="1.27172"
                           yFract="0.14177101"
                           z3="7.96452"
                           zFract="0.35202023"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69502"
                           xFract="0.6458546"
                           y3="3.50516"
                           yFract="0.39075432"
                           z3="7.96951"
                           zFract="0.34481554"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97592"
                           xFract="0.89352713"
                           y3="1.27479"
                           yFract="0.14211325"
                           z3="8.12613"
                           zFract="0.35222902"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26769"
                           xFract="0.89257308"
                           y3="3.54059"
                           yFract="0.39470404"
                           z3="8.14721"
                           zFract="0.34571138"/>
                     <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="8.81109"
                           xFract="0.56725954"
                           y3="5.12254"
                           yFract="0.57105941"
                           z3="6.03106"
                           zFract="0.2503823"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08955"
                           xFract="0.56810364"
                           y3="7.33279"
                           yFract="0.8174575"
                           z3="6.16525"
                           zFract="0.24932893"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39775"
                           xFract="0.81836791"
                           y3="5.10327"
                           yFract="0.5689112"
                           z3="6.19449"
                           zFract="0.2506563"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69254"
                           xFract="0.81940725"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.30969"
                           zFract="0.24861884"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96451"
                           xFract="0.64333883"
                           y3="5.7603"
                           yFract="0.64215673"
                           z3="8.27595"
                           zFract="0.3518346"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26661"
                           xFract="0.64282634"
                           y3="8.03613"
                           yFract="0.89586566"
                           z3="8.29491"
                           zFract="0.34517045"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57213"
                           xFract="0.89552814"
                           y3="5.75805"
                           yFract="0.6419059"
                           z3="8.43302"
                           zFract="0.35171983"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85772"
                           xFract="0.8957487"
                           y3="7.99194"
                           yFract="0.89093937"
                           z3="8.43563"
                           zFract="0.34440246"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.16455"
                           xFract="0.9551184"
                           y3="2.23474"
                           yFract="0.24912823"
                           z3="10.03327"
                           zFract="0.43711687"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9783"
                           xFract="0.20503757"
                           y3="6.71429"
                           yFract="0.74850729"
                           z3="9.82583"
                           zFract="0.4348198"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.03244"
                           xFract="0.45888601"
                           y3="2.23725"
                           yFract="0.24940804"
                           z3="9.71351"
                           zFract="0.43684489"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.43935"
                           xFract="0.34076784"
                           y3="-0.14955"
                           yFract="-0.01667179"
                           z3="9.61871"
                           zFract="0.44384372"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.59854"
                           xFract="0.57514265"
                           y3="4.61059"
                           yFract="0.51398736"
                           z3="9.95831"
                           zFract="0.43701885"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.21594"
                           xFract="0.71124275"
                           y3="6.71589"
                           yFract="0.74868565"
                           z3="10.14872"
                           zFract="0.43492799"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.60689"
                           xFract="0.82614301"
                           y3="0.10513"
                           yFract="0.01171986"
                           z3="9.79514"
                           zFract="0.43682598"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.42144"
                           xFract="0.07271546"
                           y3="4.64634"
                           yFract="0.51797276"
                           z3="9.67342"
                           zFract="0.43846528"/>
                     <atom elementType="H"
                           id="a73"
                           x3="3.4859"
                           xFract="0.21902258"
                           y3="2.12386"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.06237"
                           xFract="0.06835195"
                           y3="0.61842"
                           yFract="0.0689413"
                           z3="5.39695"
                           zFract="0.25036567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34968"
                           xFract="0.06842502"
                           y3="2.85796"
                           yFract="0.31860463"
                           z3="5.50457"
                           zFract="0.24798508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64858"
                           xFract="0.31800244"
                           y3="0.62462"
                           yFract="0.06963247"
                           z3="5.55088"
                           zFract="0.25015051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94304"
                           xFract="0.31928143"
                           y3="2.85489"
                           yFract="0.31826239"
                           z3="5.6635"
                           zFract="0.24800052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21452"
                           xFract="0.14440898"
                           y3="1.25437"
                           yFract="0.13983684"
                           z3="7.66148"
                           zFract="0.35275068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52578"
                           xFract="0.14208701"
                           y3="3.57873"
                           yFract="0.39895588"
                           z3="7.62561"
                           zFract="0.34339383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82099"
                           xFract="0.39670814"
                           y3="1.24814"
                           yFract="0.13914232"
                           z3="7.83048"
                           zFract="0.35320837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12046"
                           xFract="0.39502072"
                           y3="3.54055"
                           yFract="0.39469958"
                           z3="7.82836"
                           zFract="0.3455302"/>
                     <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="3.64075"
                           xFract="0.06646427"
                           y3="5.14067"
                           yFract="0.57308054"
                           z3="5.70238"
                           zFract="0.24977397"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92373"
                           xFract="0.06850273"
                           y3="7.33728"
                           yFract="0.81795805"
                           z3="5.83468"
                           zFract="0.24864122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22471"
                           xFract="0.31831508"
                           y3="5.10333"
                           yFract="0.56891789"
                           z3="5.87747"
                           zFract="0.2506357"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52557"
                           xFract="0.32015998"
                           y3="7.33455"
                           yFract="0.81765371"
                           z3="6.0067"
                           zFract="0.24924882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79726"
                           xFract="0.1438779"
                           y3="5.75978"
                           yFract="0.64209876"
                           z3="7.96145"
                           zFract="0.35191709"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14357838"
                           y3="8.03832"
                           yFract="0.8961098"
                           z3="7.97887"
                           zFract="0.34516495"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40509"
                           xFract="0.39616692"
                           y3="5.7561"
                           yFract="0.64168852"
                           z3="8.11565"
                           zFract="0.35166878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68048"
                           xFract="0.39507664"
                           y3="7.99584"
                           yFract="0.89137414"
                           z3="8.15815"
                           zFract="0.34625187"/>
                     <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="6.23399"
                           xFract="0.56831082"
                           y3="0.61758"
                           yFract="0.06884766"
                           z3="5.71272"
                           zFract="0.25033273"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53143"
                           xFract="0.56994729"
                           y3="2.8466"
                           yFract="0.31733822"
                           z3="5.84164"
                           zFract="0.24894477"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8211"
                           xFract="0.81707929"
                           y3="0.64123"
                           yFract="0.07148415"
                           z3="5.8753"
                           zFract="0.25049367"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10453"
                           xFract="0.81870867"
                           y3="2.84599"
                           yFract="0.31727022"
                           z3="5.99992"
                           zFract="0.24898391"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40799"
                           xFract="0.64548041"
                           y3="1.27153"
                           yFract="0.14174983"
                           z3="7.96405"
                           zFract="0.35200226"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69372"
                           xFract="0.64574338"
                           y3="3.5049"
                           yFract="0.39072533"
                           z3="7.97095"
                           zFract="0.34488762"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9758"
                           xFract="0.8935483"
                           y3="1.2742"
                           yFract="0.14204748"
                           z3="8.12523"
                           zFract="0.35218792"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26754"
                           xFract="0.89259023"
                           y3="3.54002"
                           yFract="0.3946405"
                           z3="8.14655"
                           zFract="0.34568165"/>
                     <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="8.81202"
                           xFract="0.56726837"
                           y3="5.1240"
                           yFract="0.57122217"
                           z3="6.03097"
                           zFract="0.25037293"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09001"
                           xFract="0.568127"
                           y3="7.33317"
                           yFract="0.81749987"
                           z3="6.16445"
                           zFract="0.24928925"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39776"
                           xFract="0.81836332"
                           y3="5.10337"
                           yFract="0.56892235"
                           z3="6.19466"
                           zFract="0.25066412"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69236"
                           xFract="0.81937819"
                           y3="7.33864"
                           yFract="0.81810966"
                           z3="6.30924"
                           zFract="0.24859779"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96401"
                           xFract="0.64334769"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.27865"
                           zFract="0.35196507"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26573"
                           xFract="0.64278626"
                           y3="8.03532"
                           yFract="0.89577536"
                           z3="8.29518"
                           zFract="0.34518707"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57283"
                           xFract="0.895663"
                           y3="5.75684"
                           yFract="0.64177101"
                           z3="8.43128"
                           zFract="0.35163779"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85736"
                           xFract="0.89573111"
                           y3="7.99163"
                           yFract="0.89090481"
                           z3="8.43841"
                           zFract="0.34453509"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.16584"
                           xFract="0.95531474"
                           y3="2.23345"
                           yFract="0.24898442"
                           z3="10.02953"
                           zFract="0.43693896"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.97603"
                           xFract="0.20489867"
                           y3="6.71284"
                           yFract="0.74834564"
                           z3="9.82543"
                           zFract="0.43480991"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.03121"
                           xFract="0.45870047"
                           y3="2.23845"
                           yFract="0.24954182"
                           z3="9.7110"
                           zFract="0.43672809"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.43734"
                           xFract="0.34065295"
                           y3="-0.15098"
                           yFract="-0.01683121"
                           z3="9.6160"
                           zFract="0.44372413"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCl8Cu64">
                     <atomArray count="1 8 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="73">-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="73">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="73">-0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="73">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.70315045</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.63351305</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-102.67993799</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3329</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1692957E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06167"
                        xFract="0.06832704"
                        y3="0.61765"
                        yFract="0.06885546"
                        z3="5.39573"
                        zFract="0.25031145"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3496"
                        xFract="0.06842728"
                        y3="2.85778"
                        yFract="0.31858456"
                        z3="5.50343"
                        zFract="0.24793186"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64843"
                        xFract="0.31802903"
                        y3="0.62388"
                        yFract="0.06954998"
                        z3="5.54955"
                        zFract="0.25008947"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94325"
                        xFract="0.31932228"
                        y3="2.85452"
                        yFract="0.31822114"
                        z3="5.66197"
                        zFract="0.2479284"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21521"
                        xFract="0.14450344"
                        y3="1.25387"
                        yFract="0.1397811"
                        z3="7.6592"
                        zFract="0.35264203"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52507"
                        xFract="0.14206114"
                        y3="3.57796"
                        yFract="0.39887004"
                        z3="7.62727"
                        zFract="0.34347544"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82066"
                        xFract="0.39669346"
                        y3="1.24783"
                        yFract="0.13910776"
                        z3="7.8288"
                        zFract="0.35313063"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12074"
                        xFract="0.39503835"
                        y3="3.54072"
                        yFract="0.39471854"
                        z3="7.82725"
                        zFract="0.34547677"/>
                  <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="3.64079"
                        xFract="0.06646924"
                        y3="5.14065"
                        yFract="0.57307831"
                        z3="5.70359"
                        zFract="0.24983094"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92282"
                        xFract="0.06844309"
                        y3="7.33677"
                        yFract="0.81790119"
                        z3="5.83489"
                        zFract="0.2486546"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22475"
                        xFract="0.31830951"
                        y3="5.1035"
                        yFract="0.56893684"
                        z3="5.87736"
                        zFract="0.25063012"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52473"
                        xFract="0.32009266"
                        y3="7.3343"
                        yFract="0.81762584"
                        z3="6.0059"
                        zFract="0.24921394"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79636"
                        xFract="0.14383644"
                        y3="5.75896"
                        yFract="0.64200735"
                        z3="7.95996"
                        zFract="0.3518508"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10259"
                        xFract="0.14353104"
                        y3="8.03825"
                        yFract="0.896102"
                        z3="7.97855"
                        zFract="0.3451515"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40397"
                        xFract="0.39610197"
                        y3="5.75532"
                        yFract="0.64160156"
                        z3="8.11646"
                        zFract="0.3517115"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68005"
                        xFract="0.39504785"
                        y3="7.99561"
                        yFract="0.8913485"
                        z3="8.15686"
                        zFract="0.34619267"/>
                  <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="6.23452"
                        xFract="0.56838371"
                        y3="0.61719"
                        yFract="0.06880418"
                        z3="5.71259"
                        zFract="0.25032572"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.53122"
                        xFract="0.56991922"
                        y3="2.84674"
                        yFract="0.31735383"
                        z3="5.84138"
                        zFract="0.24893288"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82117"
                        xFract="0.8171277"
                        y3="0.64048"
                        yFract="0.07140054"
                        z3="5.87499"
                        zFract="0.25048011"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10432"
                        xFract="0.81867782"
                        y3="2.84618"
                        yFract="0.3172914"
                        z3="5.99981"
                        zFract="0.24897901"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40751"
                        xFract="0.64547233"
                        y3="1.27084"
                        yFract="0.14167291"
                        z3="7.96315"
                        zFract="0.35196236"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.69353"
                        xFract="0.64576166"
                        y3="3.50424"
                        yFract="0.39065176"
                        z3="7.97042"
                        zFract="0.34486429"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97533"
                        xFract="0.89350731"
                        y3="1.27412"
                        yFract="0.14203856"
                        z3="8.12389"
                        zFract="0.35212623"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26661"
                        xFract="0.89247312"
                        y3="3.54051"
                        yFract="0.39469513"
                        z3="8.14542"
                        zFract="0.34563024"/>
                  <atom elementType="Cu"
                        id="a49"
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
