<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        yFract="0.99924698"
                        z3="6.36850331"
                        zFract="0.28661131"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.0000"
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                        z3="0.0000"
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                        yFract="0.24773537"
                        z3="8.4226187"
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                        y3="4.21520387"
                        yFract="0.49943174"
                        z3="4.22167652"
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                        yFract="0.5021503"
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                        xFract="0.0000"
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                        z3="0.0000"
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                        x3="4.2200"
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                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.34493969"
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                        y3="2.10484848"
                        yFract="0.24938963"
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                        xFract="0.0000"
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                        z3="0.0000"
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                        y3="6.3300"
                        yFract="0.7500"
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                        y3="2.10473263"
                        yFract="0.2493759"
                        z3="4.21302326"
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                        zFract="0.0000"/>
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                  <bond atomRefs2="a35 a41" order="S"/>
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                  <bond atomRefs2="a40 a71" order="S"/>
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                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">0</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           x3="4.20662"
                           xFract="0.49841469"
                           y3="4.21914"
                           yFract="0.4998981"
                           z3="6.35474"
                           zFract="0.2859919"/>
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                           id="a2"
                           x3="8.4398"
                           xFract="0.9999763"
                           y3="8.43364"
                           yFract="0.99924645"
                           z3="6.3685"
                           zFract="0.28661116"/>
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                           id="a3"
                           x3="8.41476"
                           xFract="0.99700948"
                           y3="6.33609"
                           yFract="0.75072156"
                           z3="8.40543"
                           zFract="0.37828218"/>
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                           id="a4"
                           x3="0.00807"
                           xFract="0.00095616"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="4.20491"
                           zFract="0.18923987"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="4.2491"
                           xFract="0.50344787"
                           y3="6.34298"
                           yFract="0.75153791"
                           z3="8.40983"
                           zFract="0.3784802"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a10"
                           x3="6.34072"
                           xFract="0.75127014"
                           y3="4.25612"
                           yFract="0.50427962"
                           z3="8.43453"
                           zFract="0.37959181"/>
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                           id="a11"
                           x3="8.42524"
                           xFract="0.99825118"
                           y3="2.09089"
                           yFract="0.24773578"
                           z3="8.42262"
                           zFract="0.37905581"/>
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                           id="a12"
                           x3="2.12146"
                           xFract="0.25135782"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="4.22168"
                           zFract="0.1899946"/>
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                           id="a13"
                           x3="0.00226"
                           xFract="0.00026777"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="6.33854"
                           zFract="0.28526283"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="2.10115"
                           xFract="0.24895142"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="6.32348"
                           zFract="0.28458506"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="6.34494"
                           yFract="0.75177014"
                           z3="6.33631"
                           zFract="0.28516247"/>
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                           id="a18"
                           x3="4.23646"
                           xFract="0.50195024"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="8.4187"
                           zFract="0.37887939"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.20433"
                           xFract="0.49814336"
                           y3="2.10473"
                           yFract="0.24937559"
                           z3="4.21302"
                           zFract="0.18960486"/>
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                           id="a22"
                           x3="2.1110"
                           xFract="0.25011848"
                           y3="0.01862"
                           yFract="0.00220616"
                           z3="4.18375"
                           zFract="0.18828758"/>
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                           id="a23"
                           x3="0.01707"
                           xFract="0.00202251"
                           y3="2.09686"
                           yFract="0.24844313"
                           z3="4.24098"
                           zFract="0.19086319"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.22415"
                           xFract="0.50049171"
                           y3="6.33776"
                           yFract="0.75091943"
                           z3="4.21554"
                           zFract="0.18971827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33289"
                           xFract="0.75034242"
                           y3="8.43363"
                           yFract="0.99924526"
                           z3="4.21842"
                           zFract="0.18984788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33568"
                           xFract="0.75067299"
                           y3="8.41099"
                           yFract="0.9965628"
                           z3="8.54421"
                           zFract="0.3845279"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="8.43682"
                           yFract="0.99962322"
                           z3="8.55461"
                           zFract="0.38499595"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.10785"
                           xFract="0.24974526"
                           y3="4.23056"
                           yFract="0.50125118"
                           z3="8.44354"
                           zFract="0.3799973"/>
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                           id="a34"
                           x3="2.09073"
                           xFract="0.24771682"
                           y3="6.33968"
                           yFract="0.75114692"
                           z3="6.36831"
                           zFract="0.28660261"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.34254"
                           xFract="0.75148578"
                           y3="2.09076"
                           yFract="0.24772038"
                           z3="6.36589"
                           zFract="0.2864937"/>
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                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
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                     <bond atomRefs2="a31 a75" order="S"/>
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
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                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22354"
                           xFract="0.50041943"
                           y3="4.2143"
                           yFract="0.49932464"
                           z3="6.35163"
                           zFract="0.28585194"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00803"
                           xFract="0.00095142"
                           y3="8.43891"
                           yFract="0.99987085"
                           z3="6.35537"
                           zFract="0.28602025"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42051"
                           xFract="0.99769076"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="8.43555"
                           zFract="0.37963771"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00461"
                           xFract="-0.00054621"
                           y3="6.32933"
                           yFract="0.74992062"
                           z3="4.23175"
                           zFract="0.19044779"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24162"
                           xFract="0.50256161"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="8.41623"
                           zFract="0.37876823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33492"
                           xFract="0.75058294"
                           y3="4.23771"
                           yFract="0.50209834"
                           z3="8.4420"
                           zFract="0.37992799"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.42003"
                           xFract="0.99763389"
                           y3="2.09581"
                           yFract="0.24831872"
                           z3="8.43478"
                           zFract="0.37960306"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1244"
                           xFract="0.25170616"
                           y3="4.22593"
                           yFract="0.50070261"
                           z3="4.21568"
                           zFract="0.18972457"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00944"
                           xFract="-0.00111848"
                           y3="4.23613"
                           yFract="0.50191114"
                           z3="6.34066"
                           zFract="0.28535824"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11083"
                           xFract="0.25009834"
                           y3="2.08376"
                           yFract="0.246891"
                           z3="6.32213"
                           zFract="0.2845243"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33172"
                           xFract="0.75020379"
                           y3="6.34422"
                           yFract="0.75168483"
                           z3="6.32581"
                           zFract="0.28468992"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24184"
                           xFract="0.50258768"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="8.42109"
                           zFract="0.37898695"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21503"
                           xFract="0.49941114"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="4.21673"
                           zFract="0.18977183"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10842"
                           xFract="0.2498128"
                           y3="0.00848"
                           yFract="0.00100474"
                           z3="4.17954"
                           zFract="0.18809811"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00291"
                           xFract="0.00034479"
                           y3="2.09874"
                           yFract="0.24866588"
                           z3="4.23299"
                           zFract="0.1905036"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22057"
                           xFract="0.50006754"
                           y3="6.33775"
                           yFract="0.75091825"
                           z3="4.2226"
                           zFract="0.190036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="8.43819"
                           yFract="0.99978555"
                           z3="4.20646"
                           zFract="0.18930963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33604"
                           xFract="0.75071564"
                           y3="8.41212"
                           yFract="0.99669668"
                           z3="8.54498"
                           zFract="0.38456256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10169"
                           xFract="0.2490154"
                           y3="8.42966"
                           yFract="0.99877488"
                           z3="8.56258"
                           zFract="0.38535464"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="4.23625"
                           yFract="0.50192536"
                           z3="8.4530"
                           zFract="0.38042304"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10057"
                           xFract="0.2488827"
                           y3="6.35044"
                           yFract="0.7524218"
                           z3="6.37113"
                           zFract="0.28672952"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33153"
                           xFract="0.75018128"
                           y3="2.09368"
                           yFract="0.24806635"
                           z3="6.36614"
                           zFract="0.28650495"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31314"
                           xFract="0.74800237"
                           y3="4.20991"
                           yFract="0.4988045"
                           z3="4.24352"
                           zFract="0.1909775"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21207"
                           xFract="0.49906043"
                           y3="8.43965"
                           yFract="0.99995853"
                           z3="6.36837"
                           zFract="0.28660531"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03801"
                           xFract="0.00450355"
                           y3="2.12473"
                           yFract="0.25174526"
                           z3="6.34204"
                           zFract="0.28542034"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.06585"
                           xFract="0.24476896"
                           y3="0.02074"
                           yFract="0.00245735"
                           z3="6.19958"
                           zFract="0.279009"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.41037"
                           xFract="0.99648934"
                           y3="8.27211"
                           yFract="0.98010782"
                           z3="4.18292"
                           zFract="0.18825023"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.40231"
                           xFract="0.99553436"
                           y3="8.4235"
                           yFract="0.99804502"
                           z3="8.42269"
                           zFract="0.37905896"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.07317"
                           xFract="0.24563626"
                           y3="2.14657"
                           yFract="0.25433294"
                           z3="4.20243"
                           zFract="0.18912826"/>
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                           id="a50"
                           x3="2.11399"
                           xFract="0.25047275"
                           y3="2.12954"
                           yFract="0.25231517"
                           z3="8.47819"
                           zFract="0.38155671"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18325"
                           xFract="0.49564573"
                           y3="2.14815"
                           yFract="0.25452014"
                           z3="6.34052"
                           zFract="0.28535194"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.36884"
                           xFract="0.7546019"
                           y3="8.41262"
                           yFract="0.99675592"
                           z3="6.21698"
                           zFract="0.27979208"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.25418"
                           xFract="0.50404976"
                           y3="8.38184"
                           yFract="0.993109"
                           z3="4.25034"
                           zFract="0.19128443"/>
                     <atom elementType="O"
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                           x3="4.26103"
                           xFract="0.50486137"
                           y3="8.43441"
                           yFract="0.99933768"
                           z3="8.44454"
                           zFract="0.3800423"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.37172"
                           xFract="0.75494313"
                           y3="2.18462"
                           yFract="0.25884123"
                           z3="4.23045"
                           zFract="0.19038929"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.21804"
                           xFract="0.49976777"
                           y3="4.21544"
                           yFract="0.49945972"
                           z3="6.34967"
                           zFract="0.28576373"/>
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                           x3="0.00856"
                           xFract="0.00101422"
                           y3="0.0055"
                           yFract="0.00065166"
                           z3="6.35398"
                           zFract="0.2859577"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41878"
                           xFract="0.99748578"
                           y3="6.33211"
                           yFract="0.75025"
                           z3="8.44241"
                           zFract="0.37994644"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00602"
                           xFract="0.00071327"
                           y3="6.3038"
                           yFract="0.74689573"
                           z3="4.24372"
                           zFract="0.1909865"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24058"
                           xFract="0.50243839"
                           y3="6.33571"
                           yFract="0.75067654"
                           z3="8.41954"
                           zFract="0.37891719"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="4.23829"
                           yFract="0.50216706"
                           z3="8.44854"
                           zFract="0.38022232"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.4241"
                           xFract="0.99811611"
                           y3="2.0994"
                           yFract="0.24874408"
                           z3="8.43602"
                           zFract="0.37965887"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11781"
                           xFract="0.25092536"
                           y3="4.23168"
                           yFract="0.50138389"
                           z3="4.22648"
                           zFract="0.19021062"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00585"
                           xFract="-0.00069313"
                           y3="4.23184"
                           yFract="0.50140284"
                           z3="6.34042"
                           zFract="0.28534743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10956"
                           xFract="0.24994787"
                           y3="2.08841"
                           yFract="0.24744194"
                           z3="6.31996"
                           zFract="0.28442664"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.33185"
                           xFract="0.75021919"
                           y3="6.3471"
                           yFract="0.75202607"
                           z3="6.32336"
                           zFract="0.28457966"/>
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                           x3="4.2389"
                           xFract="0.50223934"
                           y3="2.11141"
                           yFract="0.25016706"
                           z3="8.42612"
                           zFract="0.37921332"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21708"
                           xFract="0.49965403"
                           y3="2.10865"
                           yFract="0.24984005"
                           z3="4.21989"
                           zFract="0.18991404"/>
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                           x3="2.10805"
                           xFract="0.24976896"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="4.17519"
                           zFract="0.18790234"/>
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                           x3="0.00296"
                           xFract="0.00035071"
                           y3="2.1056"
                           yFract="0.24947867"
                           z3="4.2306"
                           zFract="0.19039604"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49962678"
                           y3="6.33842"
                           yFract="0.75099763"
                           z3="4.22494"
                           zFract="0.19014131"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32703"
                           xFract="0.7496481"
                           y3="8.43985"
                           yFract="0.99998223"
                           z3="4.2000"
                           zFract="0.1890189"/>
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                           x3="6.33767"
                           xFract="0.75090877"
                           y3="8.40923"
                           yFract="0.99635427"
                           z3="8.54429"
                           zFract="0.3845315"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10039"
                           xFract="0.24886137"
                           y3="8.42846"
                           yFract="0.9986327"
                           z3="8.57367"
                           zFract="0.38585374"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24939455"
                           y3="4.23369"
                           yFract="0.50162204"
                           z3="8.44951"
                           zFract="0.38026598"/>
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                           xFract="0.24954384"
                           y3="6.35058"
                           yFract="0.75243839"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="2.08725"
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                     <bond atomRefs2="a28 a47" order="S"/>
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                     <bond atomRefs2="a29 a51" order="S"/>
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                     <bond atomRefs2="a31 a51" order="S"/>
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21767"
                           xFract="0.49972393"
                           y3="4.21735"
                           yFract="0.49968602"
                           z3="6.3519"
                           zFract="0.28586409"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0089"
                           xFract="0.0010545"
                           y3="0.0067"
                           yFract="0.00079384"
                           z3="6.3546"
                           zFract="0.2859856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41647"
                           xFract="0.99721209"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="8.43819"
                           zFract="0.37975653"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00477"
                           xFract="-0.00056517"
                           y3="6.3077"
                           yFract="0.74735782"
                           z3="4.24027"
                           zFract="0.19083123"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24165"
                           xFract="0.50256517"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="8.41958"
                           zFract="0.37891899"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33951"
                           xFract="0.75112678"
                           y3="4.2408"
                           yFract="0.50246445"
                           z3="8.44914"
                           zFract="0.38024932"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.42603"
                           xFract="0.99834479"
                           y3="2.09853"
                           yFract="0.248641"
                           z3="8.43447"
                           zFract="0.37958911"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11611"
                           xFract="0.25072393"
                           y3="4.23235"
                           yFract="0.50146327"
                           z3="4.23283"
                           zFract="0.1904964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00609"
                           xFract="-0.00072156"
                           y3="4.23019"
                           yFract="0.50120735"
                           z3="6.34296"
                           zFract="0.28546175"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10843"
                           xFract="0.24981398"
                           y3="2.08892"
                           yFract="0.24750237"
                           z3="6.31866"
                           zFract="0.28436814"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33506"
                           xFract="0.75059953"
                           y3="6.34791"
                           yFract="0.75212204"
                           z3="6.32222"
                           zFract="0.28452835"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23774"
                           xFract="0.5021019"
                           y3="2.11022"
                           yFract="0.25002607"
                           z3="8.43065"
                           zFract="0.37941719"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21572"
                           xFract="0.49949289"
                           y3="2.11027"
                           yFract="0.25003199"
                           z3="4.22173"
                           zFract="0.18999685"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10664"
                           xFract="0.2496019"
                           y3="0.01101"
                           yFract="0.0013045"
                           z3="4.17314"
                           zFract="0.18781008"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21644"
                           xFract="0.4995782"
                           y3="6.33971"
                           yFract="0.75115047"
                           z3="4.22373"
                           zFract="0.19008686"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="8.4363"
                           yFract="0.99956161"
                           z3="4.1969"
                           zFract="0.18887939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33881"
                           xFract="0.75104384"
                           y3="8.40847"
                           yFract="0.99626422"
                           z3="8.54475"
                           zFract="0.38455221"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09962"
                           xFract="0.24877014"
                           y3="8.4291"
                           yFract="0.99870853"
                           z3="8.5823"
                           zFract="0.38624212"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10379"
                           xFract="0.24926422"
                           y3="4.23279"
                           yFract="0.5015154"
                           z3="8.44807"
                           zFract="0.38020117"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10778"
                           xFract="0.24973697"
                           y3="6.35389"
                           yFract="0.75283057"
                           z3="6.37395"
                           zFract="0.28685644"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32917"
                           xFract="0.74990166"
                           y3="2.08326"
                           yFract="0.24683175"
                           z3="6.36151"
                           zFract="0.28629658"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30831"
                           xFract="0.74743009"
                           y3="4.21424"
                           yFract="0.49931754"
                           z3="4.23996"
                           zFract="0.19081728"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21375"
                           xFract="0.49925948"
                           y3="0.0042"
                           yFract="0.00049763"
                           z3="6.37396"
                           zFract="0.28685689"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03223"
                           xFract="0.00381872"
                           y3="2.11617"
                           yFract="0.25073104"
                           z3="6.33566"
                           zFract="0.28513321"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.06853"
                           xFract="0.24508649"
                           y3="0.02078"
                           yFract="0.00246209"
                           z3="6.1826"
                           zFract="0.27824482"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.3645"
                           xFract="0.9910545"
                           y3="8.25011"
                           yFract="0.97750118"
                           z3="4.18502"
                           zFract="0.18834473"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39536"
                           xFract="0.9947109"
                           y3="8.42552"
                           yFract="0.99828436"
                           z3="8.4292"
                           zFract="0.37935194"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.06337"
                           xFract="0.24447512"
                           y3="2.15964"
                           yFract="0.25588152"
                           z3="4.20727"
                           zFract="0.18934608"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1106"
                           xFract="0.25007109"
                           y3="2.11118"
                           yFract="0.25013981"
                           z3="8.4849"
                           zFract="0.38185869"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.18732"
                           xFract="0.49612796"
                           y3="2.14024"
                           yFract="0.25358294"
                           z3="6.35296"
                           zFract="0.28591179"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22216"
                           xFract="0.50025592"
                           y3="4.21967"
                           yFract="0.4999609"
                           z3="6.35791"
                           zFract="0.28613456"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01228"
                           xFract="0.00145498"
                           y3="0.00518"
                           yFract="0.00061374"
                           z3="6.35456"
                           zFract="0.2859838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41445"
                           xFract="0.99697275"
                           y3="6.33799"
                           yFract="0.75094668"
                           z3="8.42837"
                           zFract="0.37931458"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.0087"
                           xFract="-0.00103081"
                           y3="6.30345"
                           yFract="0.74685427"
                           z3="4.2334"
                           zFract="0.19052205"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24369"
                           xFract="0.50280687"
                           y3="6.33604"
                           yFract="0.75071564"
                           z3="8.41813"
                           zFract="0.37885374"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33937"
                           xFract="0.75111019"
                           y3="4.24126"
                           yFract="0.50251896"
                           z3="8.44943"
                           zFract="0.38026238"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.42498"
                           xFract="0.99822038"
                           y3="2.09472"
                           yFract="0.24818957"
                           z3="8.43294"
                           zFract="0.37952025"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11603"
                           xFract="0.25071445"
                           y3="4.23562"
                           yFract="0.50185071"
                           z3="4.23797"
                           zFract="0.19072772"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01002"
                           xFract="-0.0011872"
                           y3="4.23027"
                           yFract="0.50121682"
                           z3="6.34725"
                           zFract="0.28565482"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10864"
                           xFract="0.24983886"
                           y3="2.08487"
                           yFract="0.24702251"
                           z3="6.31854"
                           zFract="0.28436274"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33904"
                           xFract="0.75107109"
                           y3="6.34736"
                           yFract="0.75205687"
                           z3="6.32047"
                           zFract="0.28444959"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23939"
                           xFract="0.50229739"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="8.43724"
                           zFract="0.37971377"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21411"
                           xFract="0.49930213"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="4.22345"
                           zFract="0.19007426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1038"
                           xFract="0.2492654"
                           y3="0.01706"
                           yFract="0.00202133"
                           z3="4.16814"
                           zFract="0.18758506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00904"
                           xFract="0.00107109"
                           y3="2.11299"
                           yFract="0.25035427"
                           z3="4.22801"
                           zFract="0.19027948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21572"
                           xFract="0.49949289"
                           y3="6.34213"
                           yFract="0.7514372"
                           z3="4.22165"
                           zFract="0.18999325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="8.43071"
                           yFract="0.99889929"
                           z3="4.19323"
                           zFract="0.18871422"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34051"
                           xFract="0.75124526"
                           y3="8.40993"
                           yFract="0.9964372"
                           z3="8.54706"
                           zFract="0.38465617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09849"
                           xFract="0.24863626"
                           y3="8.4300"
                           yFract="0.99881517"
                           z3="8.59688"
                           zFract="0.38689829"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10311"
                           xFract="0.24918365"
                           y3="4.23467"
                           yFract="0.50173815"
                           z3="8.44962"
                           zFract="0.38027093"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10769"
                           xFract="0.2497263"
                           y3="6.36291"
                           yFract="0.75389929"
                           z3="6.37647"
                           zFract="0.28696985"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32938"
                           xFract="0.74992654"
                           y3="2.0808"
                           yFract="0.24654028"
                           z3="6.36048"
                           zFract="0.28625023"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30032"
                           xFract="0.74648341"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="4.24453"
                           zFract="0.19102295"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21354"
                           xFract="0.4992346"
                           y3="0.00645"
                           yFract="0.00076422"
                           z3="6.3801"
                           zFract="0.28713321"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03288"
                           xFract="0.00389573"
                           y3="2.11795"
                           yFract="0.25094194"
                           z3="6.33977"
                           zFract="0.28531818"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07029"
                           xFract="0.24529502"
                           y3="0.0247"
                           yFract="0.00292654"
                           z3="6.16645"
                           zFract="0.277518"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.32985"
                           xFract="0.98694905"
                           y3="8.24286"
                           yFract="0.97664218"
                           z3="4.1830"
                           zFract="0.18825383"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.3901"
                           xFract="0.99408768"
                           y3="8.42322"
                           yFract="0.99801185"
                           z3="8.42903"
                           zFract="0.37934428"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.06456"
                           xFract="0.24461611"
                           y3="2.15989"
                           yFract="0.25591114"
                           z3="4.20893"
                           zFract="0.18942079"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="2.09618"
                           yFract="0.24836256"
                           z3="8.49025"
                           zFract="0.38209946"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49599289"
                           y3="2.13987"
                           yFract="0.2535391"
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                           zFract="0.28580198"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75504384"
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                           yFract="0.99760782"
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                           zFract="0.27864626"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.22369"
                           xFract="0.5004372"
                           y3="4.22005"
                           yFract="0.50000592"
                           z3="6.35942"
                           zFract="0.28620252"/>
                     <atom elementType="Ni"
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                           x3="0.01331"
                           xFract="0.00157701"
                           y3="0.00445"
                           yFract="0.00052725"
                           z3="6.35443"
                           zFract="0.28597795"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41424"
                           xFract="0.99694787"
                           y3="6.33878"
                           yFract="0.75104028"
                           z3="8.42601"
                           zFract="0.37920837"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00786"
                           xFract="-0.00093128"
                           y3="6.3013"
                           yFract="0.74659953"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24414"
                           xFract="0.50286019"
                           y3="6.33618"
                           yFract="0.75073223"
                           z3="8.41765"
                           zFract="0.37883213"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="4.24092"
                           yFract="0.50247867"
                           z3="8.44941"
                           zFract="0.38026148"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.42426"
                           xFract="0.99813507"
                           y3="2.09366"
                           yFract="0.24806398"
                           z3="8.43275"
                           zFract="0.3795117"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11633"
                           xFract="0.25075"
                           y3="4.23655"
                           yFract="0.5019609"
                           z3="4.23839"
                           zFract="0.19074662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01124"
                           xFract="-0.00133175"
                           y3="4.23062"
                           yFract="0.50125829"
                           z3="6.34815"
                           zFract="0.28569532"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10893"
                           xFract="0.24987322"
                           y3="2.08346"
                           yFract="0.24685545"
                           z3="6.31876"
                           zFract="0.28437264"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33971"
                           xFract="0.75115047"
                           y3="6.34702"
                           yFract="0.75201659"
                           z3="6.32013"
                           zFract="0.28443429"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24016"
                           xFract="0.50238863"
                           y3="2.10715"
                           yFract="0.24966232"
                           z3="8.43849"
                           zFract="0.37977003"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="2.1133"
                           yFract="0.250391"
                           z3="4.22365"
                           zFract="0.19008326"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10315"
                           xFract="0.24918839"
                           y3="0.01833"
                           yFract="0.0021718"
                           z3="4.16691"
                           zFract="0.1875297"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00923"
                           xFract="0.0010936"
                           y3="2.11372"
                           yFract="0.25044076"
                           z3="4.22778"
                           zFract="0.19026913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21557"
                           xFract="0.49947512"
                           y3="6.34266"
                           yFract="0.7515"
                           z3="4.22121"
                           zFract="0.18997345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3251"
                           xFract="0.74941943"
                           y3="8.42959"
                           yFract="0.99876659"
                           z3="4.19265"
                           zFract="0.18868812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34084"
                           xFract="0.75128436"
                           y3="8.41055"
                           yFract="0.99651066"
                           z3="8.54772"
                           zFract="0.38468587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09828"
                           xFract="0.24861137"
                           y3="8.43017"
                           yFract="0.99883531"
                           z3="8.59993"
                           zFract="0.38703555"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10311"
                           xFract="0.24918365"
                           y3="4.23546"
                           yFract="0.50183175"
                           z3="8.45041"
                           zFract="0.38030648"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10734"
                           xFract="0.24968483"
                           y3="6.36519"
                           yFract="0.75416943"
                           z3="6.37683"
                           zFract="0.28698605"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32946"
                           xFract="0.74993602"
                           y3="2.08079"
                           yFract="0.2465391"
                           z3="6.36041"
                           zFract="0.28624707"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29845"
                           xFract="0.74626185"
                           y3="4.20995"
                           yFract="0.49880924"
                           z3="4.24597"
                           zFract="0.19108776"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21336"
                           xFract="0.49921327"
                           y3="0.00679"
                           yFract="0.0008045"
                           z3="6.38122"
                           zFract="0.28718362"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.03352"
                           xFract="0.00397156"
                           y3="2.11876"
                           yFract="0.25103791"
                           z3="6.34115"
                           zFract="0.28538029"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07064"
                           xFract="0.24533649"
                           y3="0.02589"
                           yFract="0.00306754"
                           z3="6.16302"
                           zFract="0.27736364"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.32261"
                           xFract="0.98609123"
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                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21843"
                           xFract="0.49981398"
                           y3="4.22026"
                           yFract="0.50003081"
                           z3="6.36445"
                           zFract="0.28642889"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01424"
                           xFract="0.0016872"
                           y3="0.00103"
                           yFract="0.00012204"
                           z3="6.34536"
                           zFract="0.28556976"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41649"
                           xFract="0.99721445"
                           y3="6.33597"
                           yFract="0.75070735"
                           z3="8.4267"
                           zFract="0.37923942"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02009"
                           xFract="-0.00238033"
                           y3="6.30219"
                           yFract="0.74670498"
                           z3="4.23961"
                           zFract="0.19080153"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24515"
                           xFract="0.50297986"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="8.4167"
                           zFract="0.37878938"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34073"
                           xFract="0.75127133"
                           y3="4.23925"
                           yFract="0.50228081"
                           z3="8.45784"
                           zFract="0.38064086"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.42125"
                           xFract="0.99777844"
                           y3="2.09027"
                           yFract="0.24766232"
                           z3="8.43502"
                           zFract="0.37961386"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12005"
                           xFract="0.25119076"
                           y3="4.23974"
                           yFract="0.50233886"
                           z3="4.23739"
                           zFract="0.19070162"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00829"
                           xFract="-0.00098223"
                           y3="4.23036"
                           yFract="0.50122749"
                           z3="6.35247"
                           zFract="0.28588974"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10948"
                           xFract="0.24993839"
                           y3="2.0839"
                           yFract="0.24690758"
                           z3="6.32655"
                           zFract="0.28472322"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33529"
                           xFract="0.75062678"
                           y3="6.34792"
                           yFract="0.75212322"
                           z3="6.3155"
                           zFract="0.28422592"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24287"
                           xFract="0.50270972"
                           y3="2.10526"
                           yFract="0.24943839"
                           z3="8.43744"
                           zFract="0.37972277"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21479"
                           xFract="0.4993827"
                           y3="2.11365"
                           yFract="0.25043246"
                           z3="4.21966"
                           zFract="0.18990369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09975"
                           xFract="0.24878555"
                           y3="0.02315"
                           yFract="0.00274289"
                           z3="4.15456"
                           zFract="0.1869739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00527"
                           xFract="0.00062441"
                           y3="2.11331"
                           yFract="0.25039218"
                           z3="4.23176"
                           zFract="0.19044824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21755"
                           xFract="0.49970972"
                           y3="6.34476"
                           yFract="0.75174882"
                           z3="4.22488"
                           zFract="0.19013861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32218"
                           xFract="0.74907346"
                           y3="8.42521"
                           yFract="0.99824763"
                           z3="4.19537"
                           zFract="0.18881053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34111"
                           xFract="0.75131635"
                           y3="8.41309"
                           yFract="0.99681161"
                           z3="8.55102"
                           zFract="0.38483438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09913"
                           xFract="0.24871209"
                           y3="8.43162"
                           yFract="0.99900711"
                           z3="8.6136"
                           zFract="0.38765077"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10328"
                           xFract="0.24920379"
                           y3="4.24036"
                           yFract="0.50241232"
                           z3="8.45412"
                           zFract="0.38047345"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10478"
                           xFract="0.24938152"
                           y3="6.37023"
                           yFract="0.75476659"
                           z3="6.37671"
                           zFract="0.28698065"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="2.08047"
                           yFract="0.24650118"
                           z3="6.35974"
                           zFract="0.28621692"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.28942"
                           xFract="0.74519194"
                           y3="4.21046"
                           yFract="0.49886967"
                           z3="4.25037"
                           zFract="0.19128578"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21409"
                           xFract="0.49929976"
                           y3="0.00465"
                           yFract="0.00055095"
                           z3="6.37763"
                           zFract="0.28702205"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03669"
                           xFract="0.00434716"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="6.34829"
                           zFract="0.28570162"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07368"
                           xFract="0.24569668"
                           y3="0.02797"
                           yFract="0.00331398"
                           z3="6.15382"
                           zFract="0.27694959"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.30605"
                           xFract="0.98412915"
                           y3="8.25241"
                           yFract="0.9777737"
                           z3="4.17778"
                           zFract="0.1880189"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38534"
                           xFract="0.9935237"
                           y3="8.42185"
                           yFract="0.99784953"
                           z3="8.42416"
                           zFract="0.37912511"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.07715"
                           xFract="0.24610782"
                           y3="2.14272"
                           yFract="0.25387678"
                           z3="4.20518"
                           zFract="0.18925203"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11396"
                           xFract="0.25046919"
                           y3="2.0785"
                           yFract="0.24626777"
                           z3="8.49336"
                           zFract="0.38223942"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.18626"
                           xFract="0.49600237"
                           y3="2.14051"
                           yFract="0.25361493"
                           z3="6.34686"
                           zFract="0.28563726"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.37131"
                           xFract="0.75489455"
                           y3="8.41526"
                           yFract="0.99706872"
                           z3="6.19586"
                           zFract="0.27884158"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51412796"
                           y3="8.35003"
                           yFract="0.98934005"
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                           zFract="0.19069127"/>
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                           xFract="0.50816114"
                           y3="8.43341"
                           yFract="0.99921919"
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                           zFract="0.3809532"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75568128"
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                           yFract="0.26308886"
                           z3="4.22937"
                           zFract="0.19034068"/>
                     <atom elementType="O"
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                           xFract="0.75030569"
                           y3="2.15171"
                           yFract="0.25494194"
                           z3="8.51862"
                           zFract="0.38337624"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.41417"
                           xFract="0.99693957"
                           y3="6.33061"
                           yFract="0.75007227"
                           z3="6.34808"
                           zFract="0.28569217"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10122"
                           xFract="0.24895972"
                           y3="4.18917"
                           yFract="0.49634716"
                           z3="6.33668"
                           zFract="0.28517912"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.06792"
                           xFract="0.00804739"
                           y3="4.35478"
                           yFract="0.51596919"
                           z3="4.27591"
                           zFract="0.19243519"/>
                     <atom elementType="O"
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                           x3="8.39926"
                           xFract="0.99517299"
                           y3="4.2250"
                           yFract="0.50059242"
                           z3="8.45131"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.93744"
                           xFract="0.2295545"
                           y3="6.3379"
                           yFract="0.75093602"
                           z3="4.22594"
                           zFract="0.19018632"/>
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                           x3="2.12263"
                           xFract="0.25149645"
                           y3="6.3597"
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49996919"
                           y3="4.22021"
                           yFract="0.50002488"
                           z3="6.3632"
                           zFract="0.28637264"/>
                     <atom elementType="Ni"
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                           x3="0.01401"
                           xFract="0.00165995"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="6.34763"
                           zFract="0.28567192"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41593"
                           xFract="0.9971481"
                           y3="6.33667"
                           yFract="0.75079028"
                           z3="8.42653"
                           zFract="0.37923177"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01703"
                           xFract="-0.00201777"
                           y3="6.30197"
                           yFract="0.74667891"
                           z3="4.23767"
                           zFract="0.19071422"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2449"
                           xFract="0.50295024"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="8.41693"
                           zFract="0.37879973"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34033"
                           xFract="0.75122393"
                           y3="4.23967"
                           yFract="0.50233057"
                           z3="8.45574"
                           zFract="0.38054635"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.4220"
                           xFract="0.9978673"
                           y3="2.09111"
                           yFract="0.24776185"
                           z3="8.43446"
                           zFract="0.37958866"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11912"
                           xFract="0.25108057"
                           y3="4.23894"
                           yFract="0.50224408"
                           z3="4.23764"
                           zFract="0.19071287"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00903"
                           xFract="-0.00106991"
                           y3="4.23042"
                           yFract="0.5012346"
                           z3="6.35139"
                           zFract="0.28584113"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10934"
                           xFract="0.2499218"
                           y3="2.08379"
                           yFract="0.24689455"
                           z3="6.32461"
                           zFract="0.28463591"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33639"
                           xFract="0.75075711"
                           y3="6.34769"
                           yFract="0.75209597"
                           z3="6.31666"
                           zFract="0.28427813"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24219"
                           xFract="0.50262915"
                           y3="2.10573"
                           yFract="0.24949408"
                           z3="8.43771"
                           zFract="0.37973492"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="2.11356"
                           yFract="0.2504218"
                           z3="4.22065"
                           zFract="0.18994824"/>
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                           id="a22"
                           x3="2.1006"
                           xFract="0.24888626"
                           y3="0.02195"
                           yFract="0.00260071"
                           z3="4.15765"
                           zFract="0.18711296"/>
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                           id="a23"
                           x3="0.00626"
                           xFract="0.00074171"
                           y3="2.11342"
                           yFract="0.25040521"
                           z3="4.23077"
                           zFract="0.19040369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49965166"
                           y3="6.34423"
                           yFract="0.75168602"
                           z3="4.22396"
                           zFract="0.19009721"/>
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                           id="a26"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.32291"
                           xFract="0.74915995"
                           y3="8.4263"
                           yFract="0.99837678"
                           z3="4.19469"
                           zFract="0.18877993"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34104"
                           xFract="0.75130806"
                           y3="8.41245"
                           yFract="0.99673578"
                           z3="8.5502"
                           zFract="0.38479748"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09892"
                           xFract="0.2486872"
                           y3="8.43126"
                           yFract="0.99896445"
                           z3="8.61019"
                           zFract="0.3874973"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.10324"
                           xFract="0.24919905"
                           y3="4.23914"
                           yFract="0.50226777"
                           z3="8.45319"
                           zFract="0.38043159"/>
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                           xFract="0.24945735"
                           y3="6.36897"
                           yFract="0.7546173"
                           z3="6.37674"
                           zFract="0.286982"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75022512"
                           y3="2.08055"
                           yFract="0.24651066"
                           z3="6.35991"
                           zFract="0.28622457"/>
                     <atom elementType="Zn"
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                           x3="6.29168"
                           xFract="0.74545972"
                           y3="4.21033"
                           yFract="0.49885427"
                           z3="4.24927"
                           zFract="0.19123627"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.21391"
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                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
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                     <bond atomRefs2="a16 a68" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
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                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21741"
                           xFract="0.49969313"
                           y3="4.21985"
                           yFract="0.49998223"
                           z3="6.36565"
                           zFract="0.2864829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01505"
                           xFract="0.00178318"
                           y3="0.00213"
                           yFract="0.00025237"
                           z3="6.34572"
                           zFract="0.28558596"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.4165"
                           xFract="0.99721564"
                           y3="6.33604"
                           yFract="0.75071564"
                           z3="8.42883"
                           zFract="0.37933528"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01133"
                           xFract="-0.00134242"
                           y3="6.30711"
                           yFract="0.74728791"
                           z3="4.23748"
                           zFract="0.19070567"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24572"
                           xFract="0.50304739"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="8.41831"
                           zFract="0.37886184"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33993"
                           xFract="0.75117654"
                           y3="4.24109"
                           yFract="0.50249882"
                           z3="8.45761"
                           zFract="0.38063051"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.42265"
                           xFract="0.99794431"
                           y3="2.09006"
                           yFract="0.24763744"
                           z3="8.43561"
                           zFract="0.37964041"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11871"
                           xFract="0.25103199"
                           y3="4.23996"
                           yFract="0.50236493"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00764"
                           xFract="-0.00090521"
                           y3="4.2297"
                           yFract="0.50114929"
                           z3="6.35138"
                           zFract="0.28584068"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11013"
                           xFract="0.2500154"
                           y3="2.08331"
                           yFract="0.24683768"
                           z3="6.32736"
                           zFract="0.28475968"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3351"
                           xFract="0.75060427"
                           y3="6.3466"
                           yFract="0.75196682"
                           z3="6.31886"
                           zFract="0.28437714"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24212"
                           xFract="0.50262085"
                           y3="2.10529"
                           yFract="0.24944194"
                           z3="8.43668"
                           zFract="0.37968857"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21564"
                           xFract="0.49948341"
                           y3="2.11325"
                           yFract="0.25038507"
                           z3="4.21984"
                           zFract="0.18991179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09984"
                           xFract="0.24879621"
                           y3="0.0231"
                           yFract="0.00273697"
                           z3="4.15677"
                           zFract="0.18707336"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00593"
                           xFract="0.00070261"
                           y3="2.11284"
                           yFract="0.25033649"
                           z3="4.23235"
                           zFract="0.1904748"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21743"
                           xFract="0.4996955"
                           y3="6.34625"
                           yFract="0.75192536"
                           z3="4.22522"
                           zFract="0.19015392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32271"
                           xFract="0.74913626"
                           y3="8.42598"
                           yFract="0.99833886"
                           z3="4.19592"
                           zFract="0.18883528"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34108"
                           xFract="0.7513128"
                           y3="8.41216"
                           yFract="0.99670142"
                           z3="8.5507"
                           zFract="0.38481998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10004"
                           xFract="0.24881991"
                           y3="8.43212"
                           yFract="0.99906635"
                           z3="8.61348"
                           zFract="0.38764536"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10448"
                           xFract="0.24934597"
                           y3="4.24028"
                           yFract="0.50240284"
                           z3="8.45512"
                           zFract="0.38051845"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10468"
                           xFract="0.24936967"
                           y3="6.3709"
                           yFract="0.75484597"
                           z3="6.37646"
                           zFract="0.2869694"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33287"
                           xFract="0.75034005"
                           y3="2.08037"
                           yFract="0.24648934"
                           z3="6.36015"
                           zFract="0.28623537"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.28974"
                           xFract="0.74522986"
                           y3="4.20486"
                           yFract="0.49820616"
                           z3="4.24947"
                           zFract="0.19124527"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21299"
                           xFract="0.49916943"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="6.37751"
                           zFract="0.28701665"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03605"
                           xFract="0.00427133"
                           y3="2.12009"
                           yFract="0.2511955"
                           z3="6.34724"
                           zFract="0.28565437"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07336"
                           xFract="0.24565877"
                           y3="0.0273"
                           yFract="0.0032346"
                           z3="6.15346"
                           zFract="0.27693339"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.30548"
                           xFract="0.98406161"
                           y3="8.25222"
                           yFract="0.97775118"
                           z3="4.17986"
                           zFract="0.18811251"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38531"
                           xFract="0.99352014"
                           y3="8.42201"
                           yFract="0.99786848"
                           z3="8.42374"
                           zFract="0.37910621"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.07769"
                           xFract="0.2461718"
                           y3="2.14139"
                           yFract="0.25371919"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="2.07811"
                           yFract="0.24622156"
                           z3="8.4929"
                           zFract="0.38221872"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18735"
                           xFract="0.49613152"
                           y3="2.14055"
                           yFract="0.25361967"
                           z3="6.34819"
                           zFract="0.28569712"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.37071"
                           xFract="0.75482346"
                           y3="8.41528"
                           yFract="0.99707109"
                           z3="6.1984"
                           zFract="0.2789559"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.33831"
                           xFract="0.51401777"
                           y3="8.35028"
                           yFract="0.98936967"
                           z3="4.23746"
                           zFract="0.19070477"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.28904"
                           xFract="0.50818009"
                           y3="8.43363"
                           yFract="0.99924526"
                           z3="8.46422"
                           zFract="0.38092799"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.37525"
                           xFract="0.75536137"
                           y3="2.2223"
                           yFract="0.26330569"
                           z3="4.23073"
                           zFract="0.19040189"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33323"
                           xFract="0.7503827"
                           y3="2.15137"
                           yFract="0.25490166"
                           z3="8.51847"
                           zFract="0.38336949"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="8.41341"
                           xFract="0.99684953"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="6.34575"
                           zFract="0.28558731"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.49998578"
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                           zFract="0.2864748"/>
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                           xFract="0.0017737"
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                           yFract="0.00025"
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                           y3="6.33609"
                           yFract="0.75072156"
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                     <atom elementType="Ni"
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                           xFract="-0.00139336"
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                           yFract="0.74724171"
                           z3="4.2375"
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                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.75084597"
                           z3="8.4182"
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           y3="4.24098"
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                           zFract="0.38062421"/>
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                           y3="2.09014"
                           yFract="0.24764692"
                           z3="8.43552"
                           zFract="0.37963636"/>
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                           x3="2.11874"
                           xFract="0.25103555"
                           y3="4.23988"
                           yFract="0.50235545"
                           z3="4.23668"
                           zFract="0.19066967"/>
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                           yFract="0.5011564"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25000829"
                           y3="2.08335"
                           yFract="0.24684242"
                           z3="6.32715"
                           zFract="0.28475023"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75061611"
                           y3="6.34668"
                           yFract="0.7519763"
                           z3="6.31869"
                           zFract="0.28436949"/>
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                           x3="4.24213"
                           xFract="0.50262204"
                           y3="2.10533"
                           yFract="0.24944668"
                           z3="8.43676"
                           zFract="0.37969217"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.49947393"
                           y3="2.11327"
                           yFract="0.25038744"
                           z3="4.2199"
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                           zFract="0.18707606"/>
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                           y3="4.2200"
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                           y3="6.34609"
                           yFract="0.7519064"
                           z3="4.22513"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="8.42601"
                           yFract="0.99834242"
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                           xFract="0.7513128"
                           y3="8.41219"
                           yFract="0.99670498"
                           z3="8.55067"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24880924"
                           y3="8.43206"
                           yFract="0.99905924"
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                           zFract="0.38763411"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
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                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
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                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21662"
                           xFract="0.49959953"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="6.36702"
                           zFract="0.28654455"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01514"
                           xFract="0.00179384"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="6.34696"
                           zFract="0.28564176"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.41674"
                           xFract="0.99724408"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="8.43069"
                           zFract="0.37941899"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01482"
                           xFract="-0.00175592"
                           y3="6.30704"
                           yFract="0.74727962"
                           z3="4.2358"
                           zFract="0.19063006"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2461"
                           xFract="0.50309242"
                           y3="6.33765"
                           yFract="0.7509064"
                           z3="8.42076"
                           zFract="0.3789721"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33924"
                           xFract="0.75109479"
                           y3="4.24226"
                           yFract="0.50263744"
                           z3="8.45799"
                           zFract="0.38064761"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="8.4239"
                           xFract="0.99809242"
                           y3="2.08956"
                           yFract="0.2475782"
                           z3="8.43656"
                           zFract="0.37968317"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11772"
                           xFract="0.25091469"
                           y3="4.23969"
                           yFract="0.50233294"
                           z3="4.23559"
                           zFract="0.19062061"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="4.22985"
                           yFract="0.50116706"
                           z3="6.35042"
                           zFract="0.28579748"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11105"
                           xFract="0.25012441"
                           y3="2.08265"
                           yFract="0.24675948"
                           z3="6.32808"
                           zFract="0.28479208"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3351"
                           xFract="0.75060427"
                           y3="6.34458"
                           yFract="0.75172749"
                           z3="6.32194"
                           zFract="0.28451575"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24222"
                           xFract="0.5026327"
                           y3="2.10512"
                           yFract="0.2494218"
                           z3="8.43654"
                           zFract="0.37968227"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21599"
                           xFract="0.49952488"
                           y3="2.11294"
                           yFract="0.25034834"
                           z3="4.22035"
                           zFract="0.18993474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10021"
                           xFract="0.24884005"
                           y3="0.0240"
                           yFract="0.0028436"
                           z3="4.15827"
                           zFract="0.18714086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00668"
                           xFract="0.00079147"
                           y3="2.11229"
                           yFract="0.25027133"
                           z3="4.23288"
                           zFract="0.19049865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21845"
                           xFract="0.49981635"
                           y3="6.34701"
                           yFract="0.7520154"
                           z3="4.22594"
                           zFract="0.19018632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3229"
                           xFract="0.74915877"
                           y3="8.42543"
                           yFract="0.9982737"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34127"
                           xFract="0.75133531"
                           y3="8.4116"
                           yFract="0.99663507"
                           z3="8.55012"
                           zFract="0.38479388"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10146"
                           xFract="0.24898815"
                           y3="8.43278"
                           yFract="0.99914455"
                           z3="8.61428"
                           zFract="0.38768137"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10596"
                           xFract="0.24952133"
                           y3="4.24118"
                           yFract="0.50250948"
                           z3="8.45676"
                           zFract="0.38059226"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1041"
                           xFract="0.24930095"
                           y3="6.37216"
                           yFract="0.75499526"
                           z3="6.37759"
                           zFract="0.28702025"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33326"
                           xFract="0.75038626"
                           y3="2.08002"
                           yFract="0.24644787"
                           z3="6.3621"
                           zFract="0.28632313"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29065"
                           xFract="0.74533768"
                           y3="4.20428"
                           yFract="0.49813744"
                           z3="4.2492"
                           zFract="0.19123312"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21191"
                           xFract="0.49904147"
                           y3="0.00706"
                           yFract="0.00083649"
                           z3="6.37772"
                           zFract="0.2870261"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03632"
                           xFract="0.00430332"
                           y3="2.11923"
                           yFract="0.2510936"
                           z3="6.34617"
                           zFract="0.28560621"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07321"
                           xFract="0.245641"
                           y3="0.02733"
                           yFract="0.00323815"
                           z3="6.1525"
                           zFract="0.27689019"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.30405"
                           xFract="0.98389218"
                           y3="8.25432"
                           yFract="0.9780"
                           z3="4.18238"
                           zFract="0.18822592"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38513"
                           xFract="0.99349882"
                           y3="8.42179"
                           yFract="0.99784242"
                           z3="8.42325"
                           zFract="0.37908416"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.07954"
                           xFract="0.246391"
                           y3="2.13971"
                           yFract="0.25352014"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="2.0757"
                           yFract="0.24593602"
                           z3="8.49214"
                           zFract="0.38218452"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.18783"
                           xFract="0.49618839"
                           y3="2.1406"
                           yFract="0.25362559"
                           z3="6.35001"
                           zFract="0.28577903"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.3698"
                           xFract="0.75471564"
                           y3="8.41559"
                           yFract="0.99710782"
                           z3="6.20199"
                           zFract="0.27911746"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.33873"
                           xFract="0.51406754"
                           y3="8.35078"
                           yFract="0.98942891"
                           z3="4.23769"
                           zFract="0.19071512"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.29005"
                           xFract="0.50829976"
                           y3="8.43372"
                           yFract="0.99925592"
                           z3="8.46396"
                           zFract="0.38091629"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.37141"
                           xFract="0.7549064"
                           y3="2.22183"
                           yFract="0.26325"
                           z3="4.23249"
                           zFract="0.1904811"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="2.15106"
                           yFract="0.25486493"
                           z3="8.51862"
                           zFract="0.38337624"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="8.41335"
                           xFract="0.99684242"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="6.34382"
                           zFract="0.28550045"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10194"
                           xFract="0.24904502"
                           y3="4.19166"
                           yFract="0.49664218"
                           z3="6.33409"
                           zFract="0.28506256"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.06816"
                           xFract="0.00807583"
                           y3="4.35589"
                           yFract="0.51610071"
                           z3="4.27542"
                           zFract="0.19241314"/>
                     <atom elementType="O"
                           id="a67"
                           x3="8.40355"
                           xFract="0.99568128"
                           y3="4.22207"
                           yFract="0.50024526"
                           z3="8.45513"
                           zFract="0.3805189"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="1.93616"
                           xFract="0.22940284"
                           y3="6.33943"
                           yFract="0.7511173"
                           z3="4.22744"
                           zFract="0.19025383"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.1231"
                           xFract="0.25155213"
                           y3="6.36606"
                           yFract="0.75427251"
                           z3="8.50569"
                           zFract="0.38279433"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.24441"
                           xFract="0.50289218"
                           y3="6.30096"
                           yFract="0.74655924"
                           z3="6.31962"
                           zFract="0.28441134"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.32671"
                           xFract="0.74961019"
                           y3="4.24348"
                           yFract="0.50278199"
                           z3="6.40849"
                           zFract="0.28841089"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.15596"
                           xFract="0.49241232"
                           y3="4.33217"
                           yFract="0.51329028"
                           z3="4.30091"
                           zFract="0.19356031"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.26682"
                           xFract="0.50554739"
                           y3="4.23019"
                           yFract="0.50120735"
                           z3="8.44087"
                           zFract="0.37987714"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.48425"
                           xFract="0.76827607"
                           y3="6.1940"
                           yFract="0.73388626"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="6.27319"
                           yFract="0.74326896"
                           z3="8.43082"
                           zFract="0.37942484"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a64" order="S"/>
                     <bond atomRefs2="a1 a52" order="S"/>
                     <bond atomRefs2="a1 a77" order="S"/>
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                     <bond atomRefs2="a3 a62" order="S"/>
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                     <bond atomRefs2="a4 a69" order="S"/>
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                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a68" order="S"/>
                     <bond atomRefs2="a5 a65" order="S"/>
                     <bond atomRefs2="a5 a48" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a6 a45" order="S"/>
                     <bond atomRefs2="a6 a41" order="S"/>
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                     <bond atomRefs2="a7 a80" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a7 a70" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a73" order="S"/>
                     <bond atomRefs2="a8 a78" order="S"/>
                     <bond atomRefs2="a9 a48" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a63" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a10 a77" order="S"/>
                     <bond atomRefs2="a10 a80" order="S"/>
                     <bond atomRefs2="a10 a74" order="S"/>
                     <bond atomRefs2="a10 a67" order="S"/>
                     <bond atomRefs2="a10 a60" order="S"/>
                     <bond atomRefs2="a11 a36" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a12 a69" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a42" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a68" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">-0.000 0.001 0.008 -0.006 0.014 0.003 0.011 0.012 -0.000 0.006 0.002 0.001 0.003 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 0.000 -0.000 0.000 -0.002 0.002 -0.002 0.006 -0.000 0.008 0.004 -0.003 -0.000 0.003 0.008 -0.002 0.003 -0.002 -0.002 0.007 0.009 0.004 0.011 0.007 0.008 0.007 0.003 0.005 0.009 0.005 0.009 0.002 0.004 0.006 0.000 0.003 -0.003 -0.004 0.005 0.004 0.002 0.002 -0.001 0.003 0.009 0.005 0.007 -0.001 0.007 0.001 0.002 0.010 -0.004 0.005 0.003 0.010 0.006 0.001 0.011 0.003 -0.000 0.011</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.002 0.003 0.011 0.002 0.013 -0.001 0.012 0.015 -0.002 0.011 0.003 0.003 0.005 -0.001 0.000 -0.001 -0.001 0.003 0.001 0.000 -0.000 -0.004 -0.003 0.001 0.002 0.008 0.002 0.004 0.004 -0.001 0.001 0.005 0.006 -0.002 0.002 -0.002 0.007 0.002 0.010 0.006 0.140 0.105 0.112 0.134 0.034 0.030 0.132 0.057 0.178 0.020 -0.008 0.068 -0.022 0.025 -0.084 -0.147 0.051 0.031 0.098 -0.011 -0.018 0.092 0.129 0.069 0.052 0.012 0.073 -0.008 0.057 0.093 -0.122 0.081 0.083 0.165 0.008 -0.058 0.126 0.020 0.027 0.088</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.377 1.497 1.389 -0.671 1.213 1.271 1.411 1.319 1.521 1.144 0.001 0.002 0.002 -0.001 0.000 -0.000 -0.000 0.001 0.000 0.000 0.116 0.397 0.390 -0.449 -0.298 -0.256 -0.242 -0.174 -0.459 0.183 0.001 0.008 0.001 0.001 0.000 -0.000 0.025 -0.006 0.006 0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="80">1.375 1.501 1.408 -0.675 1.240 1.272 1.433 1.345 1.519 1.160 0.007 0.006 0.010 -0.004 0.000 -0.001 -0.002 0.006 0.001 0.001 0.116 0.393 0.386 -0.446 -0.297 -0.242 -0.241 -0.162 -0.451 0.179 0.002 0.016 0.014 -0.003 0.005 -0.004 0.030 0.004 0.025 0.018 0.151 0.112 0.119 0.141 0.037 0.035 0.140 0.063 0.186 0.021 -0.003 0.074 -0.022 0.029 -0.087 -0.151 0.056 0.034 0.100 -0.009 -0.019 0.095 0.138 0.074 0.059 0.011 0.080 -0.007 0.059 0.102 -0.126 0.087 0.086 0.176 0.014 -0.057 0.136 0.023 0.027 0.099</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.266</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.033</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.728</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.028</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.19552241</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.18704526</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.19128383</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5943</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1274386E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.21662"
                        xFract="0.49959953"
                        y3="4.21982"
                        yFract="0.49997867"
                        z3="6.36702"
                        zFract="0.28654455"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.01514"
                        xFract="0.00179384"
                        y3="0.00267"
                        yFract="0.00031635"
                        z3="6.34696"
                        zFract="0.28564176"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.41674"
                        xFract="0.99724408"
                        y3="6.33647"
                        yFract="0.75076659"
                        z3="8.43069"
                        zFract="0.37941899"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-0.01482"
                        xFract="-0.00175592"
                        y3="6.30704"
                        yFract="0.74727962"
                        z3="4.2358"
                        zFract="0.19063006"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2461"
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                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a20 a73" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a73" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a75" order="S"/>
                  <bond atomRefs2="a24 a71" order="S"/>
                  <bond atomRefs2="a24 a63" order="S"/>
                  <bond atomRefs2="a25 a76" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a72" order="S"/>
                  <bond atomRefs2="a25 a71" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a70" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a73" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a70" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a73" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a37 a79" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a71" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
