<?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">
         <dummy/>
         <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">2025-08-19T15:52:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="-1.30521292"
                        xFract="0.168434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.94935742"
                        xFract="0.168434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-2.59834492"
                        xFract="0.418434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-3.24248942"
                        xFract="0.418434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.79562552"
                        zFract="0.050004"/>
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                        id="a5"
                        x3="-1.886392"
                        xFract="0.2434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-2.5305365"
                        xFract="0.2434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-3.179524"
                        xFract="0.4934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-3.8236685"
                        xFract="0.4934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.53423636"
                        xFract="0.06962924"
                        y3="-0.3030209"
                        yFract="0.06756138"
                        z3="5.25694124"
                        zFract="0.24991025"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.17908414"
                        xFract="0.06948999"
                        y3="-1.42677893"
                        yFract="0.31811388"
                        z3="5.09795077"
                        zFract="0.24615143"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.82548724"
                        xFract="0.3192202"
                        y3="-0.30342936"
                        yFract="0.06765245"
                        z3="5.17654644"
                        zFract="0.24984627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.47025388"
                        xFract="0.31920981"
                        y3="-1.42588589"
                        yFract="0.31791477"
                        z3="5.09747263"
                        zFract="0.24985308"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.1157371"
                        xFract="0.14511028"
                        y3="-0.63562681"
                        yFract="0.14171902"
                        z3="7.31565508"
                        zFract="0.34921118"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.76121539"
                        xFract="0.14518209"
                        y3="-1.758582"
                        yFract="0.39209252"
                        z3="7.23698474"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.40446646"
                        xFract="0.39431706"
                        y3="-0.63510515"
                        yFract="0.14160271"
                        z3="7.39607566"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.0530667"
                        xFract="0.39474741"
                        y3="-1.76026652"
                        yFract="0.3924681"
                        z3="7.15752115"
                        zFract="0.34922369"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.59350192"
                        xFract="0.168434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-3.23764642"
                        xFract="0.168434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-3.88663392"
                        xFract="0.418434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-4.53077842"
                        xFract="0.418434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-3.174681"
                        xFract="0.2434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.8188255"
                        xFract="0.2434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-4.467813"
                        xFract="0.4934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-5.1119575"
                        xFract="0.4934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-1.82252536"
                        xFract="0.06962924"
                        y3="-2.5455809"
                        yFract="0.56756138"
                        z3="5.09866424"
                        zFract="0.24991025"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.46737314"
                        xFract="0.06948999"
                        y3="-3.66933893"
                        yFract="0.81811388"
                        z3="4.93967377"
                        zFract="0.24615143"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11377624"
                        xFract="0.3192202"
                        y3="-2.54598936"
                        yFract="0.56765245"
                        z3="5.01826944"
                        zFract="0.24984627"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.75854288"
                        xFract="0.31920981"
                        y3="-3.66844589"
                        yFract="0.81791477"
                        z3="4.93919563"
                        zFract="0.24985308"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.4040261"
                        xFract="0.14511028"
                        y3="-2.87818681"
                        yFract="0.64171902"
                        z3="7.15737808"
                        zFract="0.34921118"/>
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                        id="a30"
                        x3="-3.04950439"
                        xFract="0.14518209"
                        y3="-4.001142"
                        yFract="0.89209252"
                        z3="7.07870774"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.69275546"
                        xFract="0.39431706"
                        y3="-2.87766515"
                        yFract="0.64160271"
                        z3="7.23779866"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.3413557"
                        xFract="0.39474741"
                        y3="-4.00282652"
                        yFract="0.8924681"
                        z3="6.99924415"
                        zFract="0.34922369"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-3.89147692"
                        xFract="0.668434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-4.53562142"
                        xFract="0.668434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-5.18460892"
                        xFract="0.918434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-5.82875342"
                        xFract="0.918434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-4.472656"
                        xFract="0.7434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-5.1168005"
                        xFract="0.7434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-5.765788"
                        xFract="0.9934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-6.4099325"
                        xFract="0.9934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.71077494"
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                        id="a42"
                        x3="-3.76534814"
                        xFract="0.56948999"
                        y3="-1.42677893"
                        yFract="0.31811388"
                        z3="4.93967377"
                        zFract="0.24615143"/>
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                        id="a43"
                        x3="-4.41175124"
                        xFract="0.8192202"
                        y3="-0.30342936"
                        yFract="0.06765245"
                        z3="5.01826944"
                        zFract="0.24984627"/>
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                        x3="-5.05651788"
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                        y3="-1.42588589"
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                        id="a45"
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                        xFract="0.64511028"
                        y3="-0.63562681"
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                        x3="-5.6393307"
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                        z3="6.99924415"
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                        id="a49"
                        x3="-5.17976592"
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                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.63734852"
                        zFract="0.050004"/>
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                        id="a50"
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                        xFract="0.668434"
                        y3="-4.1192867"
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                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-6.47289792"
                        xFract="0.918434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.55821002"
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                  <atom elementType="Cu"
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                        y3="-4.1192867"
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                        id="a53"
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                        y3="-3.33438846"
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                        xFract="0.8192202"
                        y3="-2.54598936"
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                        z3="4.85999244"
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                        id="a60"
                        x3="-6.34480688"
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                        y3="-3.66844589"
                        yFract="0.81791477"
                        z3="4.78091863"
                        zFract="0.24985308"/>
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                        id="a61"
                        x3="-4.9902901"
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                        y3="-2.87818681"
                        yFract="0.64171902"
                        z3="6.99910108"
                        zFract="0.34921118"/>
                  <atom elementType="Cu"
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                        x3="-5.63576839"
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                        y3="-4.001142"
                        yFract="0.89209252"
                        z3="6.92043074"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.27901946"
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                        y3="-2.87766515"
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                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a48 a74" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a74" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a75" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a63 a75" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a64 a76" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
                  <bond atomRefs2="a64 a74" order="S"/>
               </bondArray>
               <formula concise="H12Cu64">
                  <atomArray count="12 64" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">716.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 12</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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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <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"
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.31811412"
                           z3="5.46604"
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                           zFract="0.24984606"/>
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                           z3="7.58805"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64">
                     <atomArray count="12 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06843"
                           xFract="0.06962577"
                           y3="0.60603"
                           yFract="0.06756007"
                           z3="5.38724"
                           zFract="0.24991105"/>
                     <atom elementType="Cu"
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                           x3="2.35817"
                           xFract="0.06949115"
                           y3="2.85354"
                           yFract="0.31811189"
                           z3="5.46606"
                           zFract="0.24615224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65088"
                           xFract="0.31921155"
                           y3="0.60685"
                           yFract="0.06765148"
                           z3="5.5440"
                           zFract="0.24984916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94048"
                           xFract="0.31920445"
                           y3="2.85182"
                           yFract="0.31792014"
                           z3="5.70261"
                           zFract="0.24985706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23148"
                           xFract="0.14511382"
                           y3="1.2712"
                           yFract="0.14171304"
                           z3="7.58811"
                           zFract="0.34921427"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52255"
                           xFract="0.14518551"
                           y3="3.51731"
                           yFract="0.3921088"
                           z3="7.74731"
                           zFract="0.34924384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80895"
                           xFract="0.3943215"
                           y3="1.27016"
                           yFract="0.1415971"
                           z3="7.90494"
                           zFract="0.35671709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10595"
                           xFract="0.39472763"
                           y3="3.52057"
                           yFract="0.39247222"
                           z3="7.90515"
                           zFract="0.34922605"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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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                           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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                           xFract="0.06962596"
                           y3="5.09115"
                           yFract="0.56756007"
                           z3="5.7038"
                           zFract="0.24991133"/>
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                           id="a26"
                           x3="4.93475"
                           xFract="0.06949134"
                           y3="7.33866"
                           yFract="0.81811189"
                           z3="5.78262"
                           zFract="0.24615251"/>
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                           id="a27"
                           x3="6.22746"
                           xFract="0.31921174"
                           y3="5.09197"
                           yFract="0.56765148"
                           z3="5.86056"
                           zFract="0.24984944"/>
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                           id="a28"
                           x3="7.51706"
                           xFract="0.31920464"
                           y3="7.33694"
                           yFract="0.81792014"
                           z3="6.01916"
                           zFract="0.24985686"/>
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                           id="a29"
                           x3="4.80805"
                           xFract="0.14511305"
                           y3="5.75632"
                           yFract="0.64171304"
                           z3="7.90466"
                           zFract="0.34921411"/>
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                           x3="6.09913"
                           xFract="0.1451857"
                           y3="8.00243"
                           yFract="0.8921088"
                           z3="8.06386"
                           zFract="0.34924364"/>
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                           x3="7.38553"
                           xFract="0.3943217"
                           y3="5.75528"
                           yFract="0.6415971"
                           z3="8.22149"
                           zFract="0.3567169"/>
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                           id="a32"
                           x3="8.68253"
                           xFract="0.39472782"
                           y3="8.00569"
                           yFract="0.89247222"
                           z3="8.2217"
                           zFract="0.34922586"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64">
                     <atomArray count="12 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0683"
                           xFract="0.06961431"
                           y3="0.60601"
                           yFract="0.06755784"
                           z3="5.38729"
                           zFract="0.24991382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35817"
                           xFract="0.06949337"
                           y3="2.8535"
                           yFract="0.31810743"
                           z3="5.46612"
                           zFract="0.24615513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6506"
                           xFract="0.31918671"
                           y3="0.60681"
                           yFract="0.06764702"
                           z3="5.54418"
                           zFract="0.24985853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94041"
                           xFract="0.31919046"
                           y3="2.85195"
                           yFract="0.31793464"
                           z3="5.70285"
                           zFract="0.24986836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23148"
                           xFract="0.14512381"
                           y3="1.27102"
                           yFract="0.14169298"
                           z3="7.58829"
                           zFract="0.34922306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52291"
                           xFract="0.14519698"
                           y3="3.51773"
                           yFract="0.39215562"
                           z3="7.7476"
                           zFract="0.34925577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8090"
                           xFract="0.39433522"
                           y3="1.2700"
                           yFract="0.14157927"
                           z3="7.9047"
                           zFract="0.3567059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10541"
                           xFract="0.39466988"
                           y3="3.52067"
                           yFract="0.39248337"
                           z3="7.90526"
                           zFract="0.34923263"/>
                     <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="3.64488"
                           xFract="0.0696145"
                           y3="5.09113"
                           yFract="0.56755784"
                           z3="5.70384"
                           zFract="0.24991363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93475"
                           xFract="0.06949356"
                           y3="7.33862"
                           yFract="0.81810743"
                           z3="5.78267"
                           zFract="0.24615494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22717"
                           xFract="0.31918593"
                           y3="5.09193"
                           yFract="0.56764702"
                           z3="5.86073"
                           zFract="0.24985836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51699"
                           xFract="0.31919066"
                           y3="7.33707"
                           yFract="0.81793464"
                           z3="6.0194"
                           zFract="0.24986816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80806"
                           xFract="0.14512401"
                           y3="5.75614"
                           yFract="0.64169298"
                           z3="7.90484"
                           zFract="0.34922287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09949"
                           xFract="0.14519718"
                           y3="8.00285"
                           yFract="0.89215562"
                           z3="8.06415"
                           zFract="0.34925558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38558"
                           xFract="0.39433542"
                           y3="5.75512"
                           yFract="0.64157927"
                           z3="8.22126"
                           zFract="0.35670618"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68199"
                           xFract="0.39467007"
                           y3="8.00579"
                           yFract="0.89248337"
                           z3="8.22181"
                           zFract="0.34923244"/>
                     <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="6.24083"
                           xFract="0.5696145"
                           y3="0.60601"
                           yFract="0.06755784"
                           z3="5.70384"
                           zFract="0.24991363"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5307"
                           xFract="0.56949356"
                           y3="2.8535"
                           yFract="0.31810743"
                           z3="5.78267"
                           zFract="0.24615494"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82312"
                           xFract="0.81918593"
                           y3="0.60681"
                           yFract="0.06764702"
                           z3="5.86073"
                           zFract="0.24985836"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11294"
                           xFract="0.81919066"
                           y3="2.85195"
                           yFract="0.31793464"
                           z3="6.0194"
                           zFract="0.24986816"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40401"
                           xFract="0.64512401"
                           y3="1.27102"
                           yFract="0.14169298"
                           z3="7.90484"
                           zFract="0.34922287"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69544"
                           xFract="0.64519718"
                           y3="3.51773"
                           yFract="0.39215562"
                           z3="8.06415"
                           zFract="0.34925558"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98153"
                           xFract="0.89433542"
                           y3="1.2700"
                           yFract="0.14157927"
                           z3="8.22126"
                           zFract="0.35670618"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27794"
                           xFract="0.89467007"
                           y3="3.52067"
                           yFract="0.39248337"
                           z3="8.22181"
                           zFract="0.34923244"/>
                     <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="8.81741"
                           xFract="0.5696147"
                           y3="5.09113"
                           yFract="0.56755784"
                           z3="6.02039"
                           zFract="0.24991343"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10728"
                           xFract="0.56949375"
                           y3="7.33862"
                           yFract="0.81810743"
                           z3="6.09923"
                           zFract="0.24615521"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3997"
                           xFract="0.81918613"
                           y3="5.09193"
                           yFract="0.56764702"
                           z3="6.17729"
                           zFract="0.24985864"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68952"
                           xFract="0.81919085"
                           y3="7.33707"
                           yFract="0.81793464"
                           z3="6.33595"
                           zFract="0.24986797"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98059"
                           xFract="0.6451242"
                           y3="5.75614"
                           yFract="0.64169298"
                           z3="8.2214"
                           zFract="0.34922314"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27202"
                           xFract="0.64519737"
                           y3="8.00285"
                           yFract="0.89215562"
                           z3="8.3807"
                           zFract="0.34925538"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5581"
                           xFract="0.89433464"
                           y3="5.75512"
                           yFract="0.64157927"
                           z3="8.53781"
                           zFract="0.35670601"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85451"
                           xFract="0.8946693"
                           y3="8.00579"
                           yFract="0.89248337"
                           z3="8.53837"
                           zFract="0.34923274"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.44263"
                           xFract="0.22159471"
                           y3="2.00222"
                           yFract="0.22320696"
                           z3="8.59976"
                           zFract="0.39219748"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.07931"
                           xFract="0.47621826"
                           y3="2.00672"
                           yFract="0.22370862"
                           z3="8.7599"
                           zFract="0.39213233"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.34452"
                           xFract="0.47644126"
                           y3="4.20509"
                           yFract="0.46878233"
                           z3="8.91802"
                           zFract="0.39226533"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.0192"
                           xFract="0.22159394"
                           y3="6.48734"
                           yFract="0.72320696"
                           z3="8.91631"
                           zFract="0.39219732"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.65589"
                           xFract="0.47621846"
                           y3="6.49184"
                           yFract="0.72370862"
                           z3="9.07645"
                           zFract="0.39213214"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.9211"
                           xFract="0.47644145"
                           y3="8.69021"
                           yFract="0.96878233"
                           z3="9.23458"
                           zFract="0.3922656"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.61515"
                           xFract="0.72159394"
                           y3="2.00222"
                           yFract="0.22320696"
                           z3="8.91631"
                           zFract="0.39219732"/>
                     <atom elementType="H"
                           id="a72"
                           x3="11.25184"
                           xFract="0.97621846"
                           y3="2.00672"
                           yFract="0.22370862"
                           z3="9.07645"
                           zFract="0.39213214"/>
                     <atom elementType="H"
                           id="a73"
                           x3="12.51705"
                           xFract="0.97644145"
                           y3="4.20509"
                           yFract="0.46878233"
                           z3="9.23458"
                           zFract="0.3922656"/>
                     <atom elementType="H"
                           id="a74"
                           x3="11.19173"
                           xFract="0.72159413"
                           y3="6.48734"
                           yFract="0.72320696"
                           z3="9.23286"
                           zFract="0.39219712"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64">
                     <atomArray count="12 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06753"
                           xFract="0.06954821"
                           y3="0.60586"
                           yFract="0.06754111"
                           z3="5.38756"
                           zFract="0.24992902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35818"
                           xFract="0.06950766"
                           y3="2.85326"
                           yFract="0.31808068"
                           z3="5.46646"
                           zFract="0.24617153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6489"
                           xFract="0.31903404"
                           y3="0.6066"
                           yFract="0.06762361"
                           z3="5.54523"
                           zFract="0.24991329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93997"
                           xFract="0.31910184"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.70429"
                           zFract="0.24993614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23151"
                           xFract="0.14518447"
                           y3="1.26998"
                           yFract="0.14157704"
                           z3="7.58939"
                           zFract="0.34927657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52507"
                           xFract="0.14526306"
                           y3="3.5203"
                           yFract="0.39244212"
                           z3="7.74931"
                           zFract="0.34932587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80929"
                           xFract="0.3944149"
                           y3="1.26907"
                           yFract="0.14147559"
                           z3="7.90329"
                           zFract="0.35664014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10214"
                           xFract="0.3943188"
                           y3="3.5213"
                           yFract="0.3925536"
                           z3="7.90594"
                           zFract="0.34927308"/>
                     <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="3.64411"
                           xFract="0.0695484"
                           y3="5.09098"
                           yFract="0.56754111"
                           z3="5.70411"
                           zFract="0.24992883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93476"
                           xFract="0.06950786"
                           y3="7.33838"
                           yFract="0.81808068"
                           z3="5.78301"
                           zFract="0.24617134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22547"
                           xFract="0.31903327"
                           y3="5.09172"
                           yFract="0.56762361"
                           z3="5.86179"
                           zFract="0.2499136"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51655"
                           xFract="0.31910203"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="6.02084"
                           zFract="0.24993594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80808"
                           xFract="0.14518369"
                           y3="5.7551"
                           yFract="0.64157704"
                           z3="7.90594"
                           zFract="0.34927641"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10164"
                           xFract="0.14526229"
                           y3="8.00542"
                           yFract="0.89244212"
                           z3="8.06587"
                           zFract="0.34932618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38587"
                           xFract="0.39441509"
                           y3="5.75419"
                           yFract="0.64147559"
                           z3="8.21984"
                           zFract="0.35663994"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67872"
                           xFract="0.39431899"
                           y3="8.00642"
                           yFract="0.8925536"
                           z3="8.22249"
                           zFract="0.34927288"/>
                     <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="6.24006"
                           xFract="0.5695484"
                           y3="0.60586"
                           yFract="0.06754111"
                           z3="5.70411"
                           zFract="0.24992883"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53071"
                           xFract="0.56950786"
                           y3="2.85326"
                           yFract="0.31808068"
                           z3="5.78301"
                           zFract="0.24617134"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82142"
                           xFract="0.81903327"
                           y3="0.6066"
                           yFract="0.06762361"
                           z3="5.86179"
                           zFract="0.2499136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1125"
                           xFract="0.81910203"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="6.02084"
                           zFract="0.24993594"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40403"
                           xFract="0.64518369"
                           y3="1.26998"
                           yFract="0.14157704"
                           z3="7.90594"
                           zFract="0.34927641"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69759"
                           xFract="0.64526229"
                           y3="3.5203"
                           yFract="0.39244212"
                           z3="8.06587"
                           zFract="0.34932618"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98182"
                           xFract="0.89441509"
                           y3="1.26907"
                           yFract="0.14147559"
                           z3="8.21984"
                           zFract="0.35663994"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27467"
                           xFract="0.89431899"
                           y3="3.5213"
                           yFract="0.3925536"
                           z3="8.22249"
                           zFract="0.34927288"/>
                     <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="8.81664"
                           xFract="0.56954859"
                           y3="5.09098"
                           yFract="0.56754111"
                           z3="6.02067"
                           zFract="0.24992911"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10729"
                           xFract="0.56950805"
                           y3="7.33838"
                           yFract="0.81808068"
                           z3="6.09957"
                           zFract="0.24617162"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3980"
                           xFract="0.81903346"
                           y3="5.09172"
                           yFract="0.56762361"
                           z3="6.17834"
                           zFract="0.2499134"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68908"
                           xFract="0.81910223"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="6.3374"
                           zFract="0.24993622"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98061"
                           xFract="0.64518389"
                           y3="5.7551"
                           yFract="0.64157704"
                           z3="8.22249"
                           zFract="0.34927621"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27417"
                           xFract="0.64526248"
                           y3="8.00542"
                           yFract="0.89244212"
                           z3="8.38242"
                           zFract="0.34932598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55839"
                           xFract="0.89441432"
                           y3="5.75419"
                           yFract="0.64147559"
                           z3="8.5364"
                           zFract="0.35664025"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64">
                     <atomArray count="12 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
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               <molecule id="calculation.position.7">
                  <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="1.06759"
                           xFract="0.06954734"
                           y3="0.60598"
                           yFract="0.06755449"
                           z3="5.38744"
                           zFract="0.24992299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35812"
                           xFract="0.06949631"
                           y3="2.85336"
                           yFract="0.31809182"
                           z3="5.46651"
                           zFract="0.2461739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6494"
                           xFract="0.31907848"
                           y3="0.60667"
                           yFract="0.06763141"
                           z3="5.5449"
                           zFract="0.24989617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94005"
                           xFract="0.31913067"
                           y3="2.8524"
                           yFract="0.3179848"
                           z3="5.70383"
                           zFract="0.24991485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23154"
                           xFract="0.14514294"
                           y3="1.27078"
                           yFract="0.14166622"
                           z3="7.58932"
                           zFract="0.34927185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52409"
                           xFract="0.14522553"
                           y3="3.51927"
                           yFract="0.3923273"
                           z3="7.74905"
                           zFract="0.34931816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80903"
                           xFract="0.39436367"
                           y3="1.26954"
                           yFract="0.14152799"
                           z3="7.90395"
                           zFract="0.35667122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10345"
                           xFract="0.39446376"
                           y3="3.52097"
                           yFract="0.39251681"
                           z3="7.9060"
                           zFract="0.34927268"/>
                     <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="3.64417"
                           xFract="0.06954754"
                           y3="5.0911"
                           yFract="0.56755449"
                           z3="5.7040"
                           zFract="0.24992327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9347"
                           xFract="0.0694965"
                           y3="7.33848"
                           yFract="0.81809182"
                           z3="5.78306"
                           zFract="0.2461737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22598"
                           xFract="0.31907868"
                           y3="5.09179"
                           yFract="0.56763141"
                           z3="5.86145"
                           zFract="0.24989598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51663"
                           xFract="0.31913087"
                           y3="7.33752"
                           yFract="0.8179848"
                           z3="6.02039"
                           zFract="0.24991513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80812"
                           xFract="0.14514314"
                           y3="5.7559"
                           yFract="0.64166622"
                           z3="7.90588"
                           zFract="0.34927213"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10067"
                           xFract="0.14522572"
                           y3="8.00439"
                           yFract="0.8923273"
                           z3="8.0656"
                           zFract="0.34931797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38561"
                           xFract="0.39436386"
                           y3="5.75466"
                           yFract="0.64152799"
                           z3="8.2205"
                           zFract="0.35667103"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68003"
                           xFract="0.39446395"
                           y3="8.00609"
                           yFract="0.89251681"
                           z3="8.22255"
                           zFract="0.34927248"/>
                     <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="6.24012"
                           xFract="0.56954754"
                           y3="0.60598"
                           yFract="0.06755449"
                           z3="5.7040"
                           zFract="0.24992327"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53065"
                           xFract="0.5694965"
                           y3="2.85336"
                           yFract="0.31809182"
                           z3="5.78306"
                           zFract="0.2461737"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82193"
                           xFract="0.81907868"
                           y3="0.60667"
                           yFract="0.06763141"
                           z3="5.86145"
                           zFract="0.24989598"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11258"
                           xFract="0.81913087"
                           y3="2.8524"
                           yFract="0.3179848"
                           z3="6.02039"
                           zFract="0.24991513"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40407"
                           xFract="0.64514314"
                           y3="1.27078"
                           yFract="0.14166622"
                           z3="7.90588"
                           zFract="0.34927213"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69662"
                           xFract="0.64522572"
                           y3="3.51927"
                           yFract="0.3923273"
                           z3="8.0656"
                           zFract="0.34931797"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98156"
                           xFract="0.89436386"
                           y3="1.26954"
                           yFract="0.14152799"
                           z3="8.2205"
                           zFract="0.35667103"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27598"
                           xFract="0.89446395"
                           y3="3.52097"
                           yFract="0.39251681"
                           z3="8.22255"
                           zFract="0.34927248"/>
                     <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"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64">
                     <atomArray count="12 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="76">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 74 75 76</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="76">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 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="76">-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 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">-130.27122653</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-130.20852230</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-130.25032512</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5324</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1758990E-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="1.06672"
                        xFract="0.06945325"
                        y3="0.60616"
                        yFract="0.06757456"
                        z3="5.38746"
                        zFract="0.24992614"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35796"
                        xFract="0.0694814"
                        y3="2.85335"
                        yFract="0.31809071"
                        z3="5.46712"
                        zFract="0.24620314"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64863"
                        xFract="0.31900905"
                        y3="0.60658"
                        yFract="0.06762138"
                        z3="5.54532"
                        zFract="0.24991835"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93968"
                        xFract="0.31909491"
                        y3="2.8524"
                        yFract="0.3179848"
                        z3="5.70441"
                        zFract="0.24994327"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23168"
                        xFract="0.1451015"
                        y3="1.27177"
                        yFract="0.14177659"
                        z3="7.59061"
                        zFract="0.34933062"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52409"
                        xFract="0.14520609"
                        y3="3.51962"
                        yFract="0.39236631"
                        z3="7.75057"
                        zFract="0.34938924"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80865"
                        xFract="0.39431971"
                        y3="1.26967"
                        yFract="0.14154248"
                        z3="7.90401"
                        zFract="0.35667493"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10295"
                        xFract="0.3944232"
                        y3="3.52083"
                        yFract="0.3925012"
                        z3="7.90709"
                        zFract="0.34932575"/>
                  <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"
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                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a71" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a72" order="S"/>
                  <bond atomRefs2="a47 a71" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a73" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a74" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a75" order="S"/>
                  <bond atomRefs2="a64 a76" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
               </bondArray>
               <formula concise="H12Cu64">
                  <atomArray count="12 64" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
