<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="0.0000"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                  <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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                  <bond atomRefs2="a32 a52" order="S"/>
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                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
                  <bond atomRefs2="a36 a80" order="S"/>
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                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a74" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a39 a70" order="S"/>
                  <bond atomRefs2="a39 a67" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a53" 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>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a8"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           id="a9"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
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                           xFract="0.5000"
                           y3="2.1100"
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                           id="a20"
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                           z3="4.2198"
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" 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.3">
                  <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="2.11133"
                           xFract="0.25015758"
                           y3="4.22532"
                           yFract="0.50063033"
                           z3="4.21815"
                           zFract="0.18983573"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00144"
                           xFract="0.00017062"
                           y3="2.10844"
                           yFract="0.24981517"
                           z3="8.42476"
                           zFract="0.37915212"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32557"
                           xFract="0.74947512"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="8.42577"
                           zFract="0.37919757"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00721"
                           xFract="0.00085427"
                           y3="6.32946"
                           yFract="0.74993602"
                           z3="4.22844"
                           zFract="0.19029883"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.20838"
                           xFract="0.49862322"
                           y3="-0.01129"
                           yFract="-0.00133768"
                           z3="6.34104"
                           zFract="0.28537534"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00583"
                           xFract="0.00069076"
                           y3="2.10986"
                           yFract="0.24998341"
                           z3="4.19846"
                           zFract="0.18894959"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00581"
                           xFract="0.00068839"
                           y3="4.22609"
                           yFract="0.50072156"
                           z3="6.33286"
                           zFract="0.2850072"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00509"
                           xFract="0.00060308"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="8.43361"
                           zFract="0.37955041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01129"
                           xFract="0.00133768"
                           y3="-0.00612"
                           yFract="-0.00072512"
                           z3="6.33394"
                           zFract="0.28505581"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21418"
                           xFract="0.49931043"
                           y3="2.10953"
                           yFract="0.24994431"
                           z3="4.21142"
                           zFract="0.18953285"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20885"
                           xFract="0.49867891"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="4.22081"
                           zFract="0.18995545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21214"
                           xFract="0.49906872"
                           y3="6.3313"
                           yFract="0.75015403"
                           z3="8.47862"
                           zFract="0.38157606"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.11191"
                           xFract="0.2502263"
                           y3="-0.00962"
                           yFract="-0.00113981"
                           z3="8.46913"
                           zFract="0.38114896"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11855"
                           xFract="0.25101303"
                           y3="6.33441"
                           yFract="0.75052251"
                           z3="6.34429"
                           zFract="0.2855216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21742"
                           xFract="0.49969431"
                           y3="4.22894"
                           yFract="0.50105924"
                           z3="6.3386"
                           zFract="0.28526553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11254"
                           xFract="0.25030095"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="4.21958"
                           zFract="0.18990009"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="2.1085"
                           yFract="0.24982227"
                           z3="8.44577"
                           zFract="0.38009766"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11475"
                           xFract="0.2505628"
                           y3="2.10941"
                           yFract="0.24993009"
                           z3="6.33943"
                           zFract="0.28530288"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32694"
                           xFract="0.74963744"
                           y3="-0.00184"
                           yFract="-0.00021801"
                           z3="8.45191"
                           zFract="0.38037399"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33056"
                           xFract="0.75006635"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32024"
                           xFract="0.7488436"
                           y3="6.32679"
                           yFract="0.74961967"
                           z3="6.34216"
                           zFract="0.28542574"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32517"
                           xFract="0.74942773"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="6.34201"
                           zFract="0.28541899"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1138"
                           xFract="0.25045024"
                           y3="4.22489"
                           yFract="0.50057938"
                           z3="8.44742"
                           zFract="0.38017192"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33016"
                           xFract="0.75001896"
                           y3="-0.00234"
                           yFract="-0.00027725"
                           z3="4.21448"
                           zFract="0.18967057"/>
                     <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="-0.00214"
                           xFract="-0.00025355"
                           y3="2.11086"
                           yFract="0.2501019"
                           z3="6.32793"
                           zFract="0.28478533"/>
                     <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="2.10864"
                           xFract="0.24983886"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="6.29086"
                           zFract="0.28311701"/>
                     <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="-0.0010"
                           xFract="-0.00011848"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="4.21586"
                           zFract="0.18973267"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00302"
                           xFract="-0.00035782"
                           y3="0.0035"
                           yFract="0.00041469"
                           z3="8.44472"
                           zFract="0.38005041"/>
                     <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="2.10519"
                           xFract="0.24943009"
                           y3="2.13228"
                           yFract="0.25263981"
                           z3="4.20777"
                           zFract="0.18936859"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09994"
                           xFract="0.24880806"
                           y3="2.11372"
                           yFract="0.25044076"
                           z3="8.4557"
                           zFract="0.38054455"/>
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                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50021919"
                           y3="2.09278"
                           yFract="0.24795972"
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                           zFract="0.28379073"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75016469"
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                           yFract="0.00020972"
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                           zFract="0.28452205"/>
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                           y3="0.0000"
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                           xFract="0.50035545"
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                           yFract="0.00041825"
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                           zFract="0.380018"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                  </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>
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                           x3="2.11318"
                           xFract="0.25037678"
                           y3="4.2327"
                           yFract="0.50150474"
                           z3="4.21587"
                           zFract="0.18973312"/>
                     <atom elementType="Ni"
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                           x3="0.00343"
                           xFract="0.0004064"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="8.40421"
                           zFract="0.37822727"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31942"
                           xFract="0.74874645"
                           y3="4.22622"
                           yFract="0.50073697"
                           z3="8.40661"
                           zFract="0.37833528"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0172"
                           xFract="0.00203791"
                           y3="6.32871"
                           yFract="0.74984716"
                           z3="4.24042"
                           zFract="0.19083798"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19229"
                           xFract="0.49671682"
                           y3="-0.02693"
                           yFract="-0.00319076"
                           z3="6.35691"
                           zFract="0.28608956"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0139"
                           xFract="0.00164692"
                           y3="2.10967"
                           yFract="0.2499609"
                           z3="4.1689"
                           zFract="0.18761926"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01386"
                           xFract="0.00164218"
                           y3="4.23453"
                           yFract="0.50172156"
                           z3="6.33739"
                           zFract="0.28521107"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01213"
                           xFract="0.0014372"
                           y3="6.33568"
                           yFract="0.75067299"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02694"
                           xFract="0.00319194"
                           y3="-0.01459"
                           yFract="-0.00172867"
                           z3="6.33998"
                           zFract="0.28532763"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20612"
                           xFract="0.49835545"
                           y3="2.10888"
                           yFract="0.2498673"
                           z3="4.19982"
                           zFract="0.1890108"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19341"
                           xFract="0.49684953"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="4.22221"
                           zFract="0.19001845"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20126"
                           xFract="0.49777962"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="8.53266"
                           zFract="0.3840081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.11456"
                           xFract="0.25054028"
                           y3="-0.02294"
                           yFract="-0.00271801"
                           z3="8.51004"
                           zFract="0.3829901"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13039"
                           xFract="0.25241588"
                           y3="6.34053"
                           yFract="0.75124763"
                           z3="6.36465"
                           zFract="0.28643789"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21384"
                           xFract="0.49927014"
                           y3="4.24131"
                           yFract="0.50252488"
                           z3="6.35107"
                           zFract="0.28582673"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11607"
                           xFract="0.25071919"
                           y3="-0.0117"
                           yFract="-0.00138626"
                           z3="4.21928"
                           zFract="0.18988659"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21619"
                           xFract="0.49954858"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="8.45432"
                           zFract="0.38048245"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12134"
                           xFract="0.2513436"
                           y3="2.10859"
                           yFract="0.24983294"
                           z3="6.35306"
                           zFract="0.28591629"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32269"
                           xFract="0.74913389"
                           y3="-0.00438"
                           yFract="-0.00051896"
                           z3="8.46896"
                           zFract="0.38114131"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33133"
                           xFract="0.75015758"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="4.19574"
                           zFract="0.18882718"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30673"
                           xFract="0.74724289"
                           y3="6.32235"
                           yFract="0.7490936"
                           z3="6.35958"
                           zFract="0.28620972"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31848"
                           xFract="0.74863507"
                           y3="2.11847"
                           yFract="0.25100355"
                           z3="6.35923"
                           zFract="0.28619397"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11907"
                           xFract="0.25107464"
                           y3="4.23167"
                           yFract="0.5013827"
                           z3="8.45825"
                           zFract="0.38065932"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33037"
                           xFract="0.75004384"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="4.20712"
                           zFract="0.18933933"/>
                     <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="-0.0051"
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                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a59" 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.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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10935"
                           xFract="0.24992299"
                           y3="4.22885"
                           yFract="0.50104858"
                           z3="4.20215"
                           zFract="0.18911566"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00052"
                           xFract="-0.00006161"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="8.39635"
                           zFract="0.37787354"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32757"
                           xFract="0.74971209"
                           y3="4.22561"
                           yFract="0.50066469"
                           z3="8.41919"
                           zFract="0.37890144"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01761"
                           xFract="0.00208649"
                           y3="6.32552"
                           yFract="0.74946919"
                           z3="4.24519"
                           zFract="0.19105266"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19074"
                           xFract="0.49653318"
                           y3="-0.03121"
                           yFract="-0.00369787"
                           z3="6.3586"
                           zFract="0.28616562"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01471"
                           xFract="0.00174289"
                           y3="2.11423"
                           yFract="0.25050118"
                           z3="4.16798"
                           zFract="0.18757786"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0153"
                           xFract="0.0018128"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="6.34022"
                           zFract="0.28533843"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01372"
                           xFract="0.00162559"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="8.42855"
                           zFract="0.37932268"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02672"
                           xFract="0.00316588"
                           y3="-0.00872"
                           yFract="-0.00103318"
                           z3="6.33731"
                           zFract="0.28520747"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20478"
                           xFract="0.49819668"
                           y3="2.10892"
                           yFract="0.24987204"
                           z3="4.19674"
                           zFract="0.18887219"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18771"
                           xFract="0.49617417"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="4.18267"
                           zFract="0.18823897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19827"
                           xFract="0.49742536"
                           y3="6.33334"
                           yFract="0.75039573"
                           z3="8.57059"
                           zFract="0.38571512"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.11425"
                           xFract="0.25050355"
                           y3="-0.02916"
                           yFract="-0.00345498"
                           z3="8.54611"
                           zFract="0.38461341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.14695"
                           xFract="0.25437796"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="6.37248"
                           zFract="0.28679028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20455"
                           xFract="0.49816943"
                           y3="4.25282"
                           yFract="0.50388863"
                           z3="6.35304"
                           zFract="0.28591539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11823"
                           xFract="0.25097512"
                           y3="-0.01261"
                           yFract="-0.00149408"
                           z3="4.19886"
                           zFract="0.1889676"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21683"
                           xFract="0.49962441"
                           y3="2.10916"
                           yFract="0.24990047"
                           z3="8.45355"
                           zFract="0.38044779"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12555"
                           xFract="0.25184242"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="6.36144"
                           zFract="0.28629343"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32584"
                           xFract="0.74950711"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="8.47643"
                           zFract="0.3814775"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="4.22545"
                           yFract="0.50064573"
                           z3="4.20091"
                           zFract="0.18905986"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28798"
                           xFract="0.74502133"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="6.37028"
                           zFract="0.28669127"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31397"
                           xFract="0.74810071"
                           y3="2.1170"
                           yFract="0.25082938"
                           z3="6.36454"
                           zFract="0.28643294"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1191"
                           xFract="0.2510782"
                           y3="4.23412"
                           yFract="0.50167299"
                           z3="8.46359"
                           zFract="0.38089964"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32825"
                           xFract="0.74979265"
                           y3="-0.00557"
                           yFract="-0.00065995"
                           z3="4.21347"
                           zFract="0.18962511"/>
                     <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="0.00038"
                           xFract="0.00004502"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="6.32018"
                           zFract="0.28443654"/>
                     <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="2.10197"
                           xFract="0.24904858"
                           y3="-0.01028"
                           yFract="-0.00121801"
                           z3="6.21199"
                           zFract="0.27956751"/>
                     <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="0.01219"
                           xFract="0.00144431"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="4.20451"
                           zFract="0.18922187"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00719"
                           xFract="-0.0008519"
                           y3="0.00632"
                           yFract="0.00074882"
                           z3="8.45518"
                           zFract="0.38052115"/>
                     <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"
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                           x3="2.09797"
                           xFract="0.24857464"
                           y3="2.20259"
                           yFract="0.26097038"
                           z3="4.17443"
                           zFract="0.18786814"/>
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                           x3="2.08501"
                           xFract="0.2470391"
                           y3="2.12602"
                           yFract="0.2518981"
                           z3="8.49412"
                           zFract="0.38227363"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50010071"
                           y3="2.0509"
                           yFract="0.24299763"
                           z3="6.26943"
                           zFract="0.28215257"/>
                     <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"/>
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                           xFract="0.75110308"
                           y3="-0.0037"
                           yFract="-0.00043839"
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                           zFract="0.28431998"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49925355"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="4.22709"
                           zFract="0.19023807"/>
                     <atom elementType="O"
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                           xFract="0.50101185"
                           y3="0.01051"
                           yFract="0.00124526"
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                           zFract="0.38082763"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34523"
                           xFract="0.7518045"
                           y3="2.13291"
                           yFract="0.25271445"
                           z3="4.17977"
                           zFract="0.18810846"/>
                     <atom elementType="O"
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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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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a59" 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.8">
                  <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="2.10072"
                           xFract="0.24890047"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="4.17776"
                           zFract="0.188018"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00426"
                           xFract="-0.00050474"
                           y3="2.11778"
                           yFract="0.2509218"
                           z3="8.40159"
                           zFract="0.37810936"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33934"
                           xFract="0.75110664"
                           y3="4.22511"
                           yFract="0.50060545"
                           z3="8.45017"
                           zFract="0.38029568"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01573"
                           xFract="0.00186374"
                           y3="6.32007"
                           yFract="0.74882346"
                           z3="4.25223"
                           zFract="0.19136949"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18115"
                           xFract="0.49539692"
                           y3="-0.03058"
                           yFract="-0.00362322"
                           z3="6.35855"
                           zFract="0.28616337"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01646"
                           xFract="0.00195024"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="4.17689"
                           zFract="0.18797885"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02017"
                           xFract="0.00238981"
                           y3="4.22902"
                           yFract="0.50106872"
                           z3="6.34241"
                           zFract="0.28543699"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01696"
                           xFract="0.00200948"
                           y3="6.32898"
                           yFract="0.74987915"
                           z3="8.44182"
                           zFract="0.37991989"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03247"
                           xFract="0.00384716"
                           y3="-0.00792"
                           yFract="-0.00093839"
                           z3="6.33458"
                           zFract="0.28508461"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20314"
                           xFract="0.49800237"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="4.19446"
                           zFract="0.18876958"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1821"
                           xFract="0.49550948"
                           y3="6.32634"
                           yFract="0.74956635"
                           z3="4.15107"
                           zFract="0.18681683"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19554"
                           xFract="0.4971019"
                           y3="6.33307"
                           yFract="0.75036374"
                           z3="8.63688"
                           zFract="0.38869847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.11219"
                           xFract="0.25025948"
                           y3="-0.03696"
                           yFract="-0.00437915"
                           z3="8.6090"
                           zFract="0.38744374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16487"
                           xFract="0.25650118"
                           y3="6.34465"
                           yFract="0.75173578"
                           z3="6.38051"
                           zFract="0.28715167"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18775"
                           xFract="0.49617891"
                           y3="4.27576"
                           yFract="0.50660664"
                           z3="6.3572"
                           zFract="0.28610261"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11346"
                           xFract="0.25040995"
                           y3="-0.01272"
                           yFract="-0.00150711"
                           z3="4.16832"
                           zFract="0.18759316"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21764"
                           xFract="0.49972038"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="8.45355"
                           zFract="0.38044779"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13427"
                           xFract="0.25287559"
                           y3="2.10538"
                           yFract="0.24945261"
                           z3="6.37521"
                           zFract="0.28691314"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="-0.00351"
                           yFract="-0.00041588"
                           z3="8.4957"
                           zFract="0.38234473"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="4.22692"
                           yFract="0.50081991"
                           z3="4.21849"
                           zFract="0.18985104"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25909"
                           xFract="0.74159834"
                           y3="6.31735"
                           yFract="0.74850118"
                           z3="6.39221"
                           zFract="0.28767822"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30361"
                           xFract="0.74687322"
                           y3="2.12072"
                           yFract="0.25127014"
                           z3="6.37407"
                           zFract="0.28686184"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12043"
                           xFract="0.25123578"
                           y3="4.23728"
                           yFract="0.50204739"
                           z3="8.48097"
                           zFract="0.38168182"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32807"
                           xFract="0.74977133"
                           y3="-0.00783"
                           yFract="-0.00092773"
                           z3="4.22423"
                           zFract="0.19010936"/>
                     <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="0.00833"
                           xFract="0.00098697"
                           y3="2.08944"
                           yFract="0.24756398"
                           z3="6.30654"
                           zFract="0.28382268"/>
                     <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="2.10144"
                           xFract="0.24898578"
                           y3="-0.03025"
                           yFract="-0.00358412"
                           z3="6.17791"
                           zFract="0.27803375"/>
                     <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="0.04067"
                           xFract="0.00481872"
                           y3="0.00647"
                           yFract="0.00076659"
                           z3="4.19035"
                           zFract="0.18858461"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0044"
                           xFract="-0.00052133"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="8.45978"
                           zFract="0.38072817"/>
                     <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="2.1004"
                           xFract="0.24886256"
                           y3="2.27955"
                           yFract="0.27008886"
                           z3="4.15889"
                           zFract="0.18716877"/>
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                           id="a50"
                           x3="2.08813"
                           xFract="0.24740877"
                           y3="2.13787"
                           yFract="0.25330213"
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                           zFract="0.3830099"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="6.30264"
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" 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.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>
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                           id="a1"
                           x3="2.09879"
                           xFract="0.2486718"
                           y3="4.2216"
                           yFract="0.50018957"
                           z3="4.17354"
                           zFract="0.18782808"/>
                     <atom elementType="Ni"
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                           x3="-0.00362"
                           xFract="-0.00042891"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="8.40763"
                           zFract="0.37838119"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33995"
                           xFract="0.75117891"
                           y3="4.22548"
                           yFract="0.50064929"
                           z3="8.45695"
                           zFract="0.38060081"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01523"
                           xFract="0.0018045"
                           y3="6.31918"
                           yFract="0.74871801"
                           z3="4.25375"
                           zFract="0.19143789"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.17608"
                           xFract="0.49479621"
                           y3="-0.02873"
                           yFract="-0.00340403"
                           z3="6.3586"
                           zFract="0.28616562"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01742"
                           xFract="0.00206398"
                           y3="2.1241"
                           yFract="0.25167062"
                           z3="4.17993"
                           zFract="0.18811566"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02234"
                           xFract="0.00264692"
                           y3="4.2324"
                           yFract="0.50146919"
                           z3="6.34211"
                           zFract="0.28542349"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01814"
                           xFract="0.00214929"
                           y3="6.32901"
                           yFract="0.7498827"
                           z3="8.44604"
                           zFract="0.38010981"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03663"
                           xFract="0.00434005"
                           y3="-0.01167"
                           yFract="-0.0013827"
                           z3="6.33523"
                           zFract="0.28511386"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20255"
                           xFract="0.49793246"
                           y3="2.1200"
                           yFract="0.25118483"
                           z3="4.19437"
                           zFract="0.18876553"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18164"
                           xFract="0.49545498"
                           y3="6.32544"
                           yFract="0.74945972"
                           z3="4.15918"
                           zFract="0.18718182"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19521"
                           xFract="0.4970628"
                           y3="6.33293"
                           yFract="0.75034716"
                           z3="8.65127"
                           zFract="0.38934608"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.11152"
                           xFract="0.25018009"
                           y3="-0.03807"
                           yFract="-0.00451066"
                           z3="8.62188"
                           zFract="0.3880234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16472"
                           xFract="0.25648341"
                           y3="6.34757"
                           yFract="0.75208175"
                           z3="6.38124"
                           zFract="0.28718452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18461"
                           xFract="0.49580687"
                           y3="4.28128"
                           yFract="0.50726066"
                           z3="6.3590"
                           zFract="0.28618362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10996"
                           xFract="0.24999526"
                           y3="-0.0127"
                           yFract="-0.00150474"
                           z3="4.1652"
                           zFract="0.18745275"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2175"
                           xFract="0.49970379"
                           y3="2.11957"
                           yFract="0.25113389"
                           z3="8.45462"
                           zFract="0.38049595"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1366"
                           xFract="0.25315166"
                           y3="2.10145"
                           yFract="0.24898697"
                           z3="6.37806"
                           zFract="0.2870414"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33886"
                           xFract="0.75104976"
                           y3="-0.00345"
                           yFract="-0.00040877"
                           z3="8.50216"
                           zFract="0.38263546"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33125"
                           xFract="0.7501481"
                           y3="4.22808"
                           yFract="0.50095735"
                           z3="4.22332"
                           zFract="0.19006841"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25486"
                           xFract="0.74109716"
                           y3="6.3134"
                           yFract="0.74803318"
                           z3="6.39806"
                           zFract="0.28794149"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30062"
                           xFract="0.74651896"
                           y3="2.12386"
                           yFract="0.25164218"
                           z3="6.37688"
                           zFract="0.2869883"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12147"
                           xFract="0.251359"
                           y3="4.23787"
                           yFract="0.5021173"
                           z3="8.48731"
                           zFract="0.38196715"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32929"
                           xFract="0.74991588"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="4.22533"
                           zFract="0.19015887"/>
                     <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="0.00883"
                           xFract="0.00104621"
                           y3="2.08948"
                           yFract="0.24756872"
                           z3="6.30275"
                           zFract="0.28365212"/>
                     <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="2.10396"
                           xFract="0.24928436"
                           y3="-0.03482"
                           yFract="-0.00412559"
                           z3="6.17219"
                           zFract="0.27777633"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
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                     <bond atomRefs2="a19 a76" order="S"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
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                     <bond atomRefs2="a21 a41" order="S"/>
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                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.11">
                  <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="2.10963"
                           xFract="0.24995616"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="4.19162"
                           zFract="0.18864176"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="2.11588"
                           yFract="0.25069668"
                           z3="8.40683"
                           zFract="0.37834518"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33685"
                           xFract="0.75081161"
                           y3="4.2236"
                           yFract="0.50042654"
                           z3="8.45187"
                           zFract="0.38037219"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02138"
                           xFract="0.00253318"
                           y3="6.31952"
                           yFract="0.74875829"
                           z3="4.24829"
                           zFract="0.19119217"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18092"
                           xFract="0.49536967"
                           y3="-0.03245"
                           yFract="-0.00384479"
                           z3="6.36736"
                           zFract="0.28655986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01588"
                           xFract="0.00188152"
                           y3="2.12198"
                           yFract="0.25141943"
                           z3="4.18365"
                           zFract="0.18828308"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03381"
                           xFract="0.00400592"
                           y3="4.2366"
                           yFract="0.50196682"
                           z3="6.34212"
                           zFract="0.28542394"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02799"
                           xFract="0.00331635"
                           y3="6.32957"
                           yFract="0.74994905"
                           z3="8.46204"
                           zFract="0.38082988"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03726"
                           xFract="0.00441469"
                           y3="-0.01491"
                           yFract="-0.00176659"
                           z3="6.34097"
                           zFract="0.28537219"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20336"
                           xFract="0.49802844"
                           y3="2.12258"
                           yFract="0.25149052"
                           z3="4.20259"
                           zFract="0.18913546"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18011"
                           xFract="0.4952737"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="4.17677"
                           zFract="0.18797345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18704"
                           xFract="0.49609479"
                           y3="6.34089"
                           yFract="0.75129028"
                           z3="8.67241"
                           zFract="0.39029748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.12095"
                           xFract="0.25129739"
                           y3="-0.04449"
                           yFract="-0.00527133"
                           z3="8.64251"
                           zFract="0.38895185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1560"
                           xFract="0.25545024"
                           y3="6.35198"
                           yFract="0.75260427"
                           z3="6.38756"
                           zFract="0.28746895"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18421"
                           xFract="0.49575948"
                           y3="4.27953"
                           yFract="0.50705332"
                           z3="6.37189"
                           zFract="0.28676373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="-0.01513"
                           yFract="-0.00179265"
                           z3="4.16782"
                           zFract="0.18757066"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21792"
                           xFract="0.49975355"
                           y3="2.11427"
                           yFract="0.25050592"
                           z3="8.46086"
                           zFract="0.38077678"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13518"
                           xFract="0.25298341"
                           y3="2.09634"
                           yFract="0.24838152"
                           z3="6.38104"
                           zFract="0.28717552"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3347"
                           xFract="0.75055687"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="8.50576"
                           zFract="0.38279748"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32663"
                           xFract="0.74960071"
                           y3="4.22937"
                           yFract="0.50111019"
                           z3="4.21624"
                           zFract="0.18974977"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25055"
                           xFract="0.74058649"
                           y3="6.31989"
                           yFract="0.74880213"
                           z3="6.41367"
                           zFract="0.28864401"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30338"
                           xFract="0.74684597"
                           y3="2.11955"
                           yFract="0.25113152"
                           z3="6.38398"
                           zFract="0.28730783"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12387"
                           xFract="0.25164336"
                           y3="4.2413"
                           yFract="0.5025237"
                           z3="8.50819"
                           zFract="0.38290684"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3311"
                           xFract="0.75013033"
                           y3="-0.00896"
                           yFract="-0.00106161"
                           z3="4.22766"
                           zFract="0.19026373"/>
                     <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="0.01694"
                           xFract="0.00200711"
                           y3="2.10024"
                           yFract="0.2488436"
                           z3="6.31646"
                           zFract="0.28426913"/>
                     <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="2.10683"
                           xFract="0.24962441"
                           y3="-0.0368"
                           yFract="-0.00436019"
                           z3="6.17305"
                           zFract="0.27781503"/>
                     <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="0.05205"
                           xFract="0.00616706"
                           y3="0.0055"
                           yFract="0.00065166"
                           z3="4.18394"
                           zFract="0.18829613"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00143"
                           xFract="0.00016943"
                           y3="0.00665"
                           yFract="0.00078791"
                           z3="8.46507"
                           zFract="0.38096625"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10096"
                           xFract="0.24892891"
                           y3="2.28945"
                           yFract="0.27126185"
                           z3="4.17963"
                           zFract="0.18810216"/>
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                           xFract="0.24747156"
                           y3="2.13829"
                           yFract="0.2533519"
                           z3="8.50242"
                           zFract="0.38264716"/>
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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="0.49924763"
                           y3="2.01549"
                           yFract="0.23880213"
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                           zFract="0.28268272"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="-0.01932"
                           yFract="-0.0022891"
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                           zFract="0.28427093"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49382227"
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                           yFract="0.00076303"
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                           xFract="0.50117299"
                           y3="0.01236"
                           yFract="0.00146445"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75131991"
                           y3="2.12505"
                           yFract="0.25178318"
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                           zFract="0.1890495"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35936"
                           xFract="0.75347867"
                           y3="2.1517"
                           yFract="0.25494076"
                           z3="8.51562"
                           zFract="0.38324122"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.06301"
                           xFract="0.00746564"
                           y3="6.33536"
                           yFract="0.75063507"
                           z3="6.36221"
                           zFract="0.28632808"/>
                     <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="2.0810"
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                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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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.12">
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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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                           y3="4.22225"
                           yFract="0.50026659"
                           z3="4.19497"
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                           y3="2.11553"
                           yFract="0.25065521"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           xFract="0.4954763"
                           y3="-0.03314"
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                           z3="6.36898"
                           zFract="0.28663276"/>
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                           xFract="0.00184716"
                           y3="2.12159"
                           yFract="0.25137322"
                           z3="4.18434"
                           zFract="0.18831413"/>
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                           y3="4.23738"
                           yFract="0.50205924"
                           z3="6.34212"
                           zFract="0.28542394"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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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="0.02982"
                           xFract="0.00353318"
                           y3="6.32967"
                           yFract="0.7499609"
                           z3="8.46501"
                           zFract="0.38096355"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03738"
                           xFract="0.00442891"
                           y3="-0.01551"
                           yFract="-0.00183768"
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                           zFract="0.28541989"/>
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                           x3="4.20352"
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                           y3="2.12306"
                           yFract="0.25154739"
                           z3="4.20411"
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                           xFract="0.49524052"
                           y3="6.32588"
                           yFract="0.74951185"
                           z3="4.18003"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49591469"
                           y3="6.34237"
                           yFract="0.75146564"
                           z3="8.67632"
                           zFract="0.39047345"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.25150355"
                           y3="-0.04568"
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                           xFract="0.25525948"
                           y3="6.3528"
                           yFract="0.75270142"
                           z3="6.38873"
                           zFract="0.2875216"/>
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                           xFract="0.49575118"
                           y3="4.27921"
                           yFract="0.5070154"
                           z3="6.37428"
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                           xFract="0.25028673"
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                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.13">
                  <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="2.10439"
                           xFract="0.24933531"
                           y3="4.22486"
                           yFract="0.50057583"
                           z3="4.20359"
                           zFract="0.18918047"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00814"
                           xFract="0.00096445"
                           y3="2.11632"
                           yFract="0.25074882"
                           z3="8.40764"
                           zFract="0.37838164"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34132"
                           xFract="0.75134123"
                           y3="4.22528"
                           yFract="0.50062559"
                           z3="8.44664"
                           zFract="0.38013681"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01971"
                           xFract="0.00233531"
                           y3="6.31874"
                           yFract="0.74866588"
                           z3="4.25134"
                           zFract="0.19132943"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18238"
                           xFract="0.49554265"
                           y3="-0.02655"
                           yFract="-0.00314573"
                           z3="6.37362"
                           zFract="0.28684158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01478"
                           xFract="0.00175118"
                           y3="2.12319"
                           yFract="0.2515628"
                           z3="4.18704"
                           zFract="0.18843564"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03075"
                           xFract="0.00364336"
                           y3="4.23789"
                           yFract="0.50211967"
                           z3="6.3468"
                           zFract="0.28563456"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03183"
                           xFract="0.00377133"
                           y3="6.32985"
                           yFract="0.74998223"
                           z3="8.47571"
                           zFract="0.38144509"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03818"
                           xFract="0.0045237"
                           y3="-0.01811"
                           yFract="-0.00214573"
                           z3="6.34799"
                           zFract="0.28568812"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20271"
                           xFract="0.49795142"
                           y3="2.11758"
                           yFract="0.2508981"
                           z3="4.20979"
                           zFract="0.1894595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1804"
                           xFract="0.49530806"
                           y3="6.33036"
                           yFract="0.75004265"
                           z3="4.17649"
                           zFract="0.18796085"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18181"
                           xFract="0.49547512"
                           y3="6.34776"
                           yFract="0.75210427"
                           z3="8.68762"
                           zFract="0.390982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.12766"
                           xFract="0.25209242"
                           y3="-0.0496"
                           yFract="-0.00587678"
                           z3="8.65767"
                           zFract="0.38963411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15178"
                           xFract="0.25495024"
                           y3="6.36103"
                           yFract="0.75367654"
                           z3="6.39687"
                           zFract="0.28788794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1942"
                           xFract="0.49694313"
                           y3="4.27264"
                           yFract="0.50623697"
                           z3="6.38263"
                           zFract="0.28724707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11486"
                           xFract="0.25057583"
                           y3="-0.01646"
                           yFract="-0.00195024"
                           z3="4.17114"
                           zFract="0.18772007"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21571"
                           xFract="0.49949171"
                           y3="2.11187"
                           yFract="0.25022156"
                           z3="8.46178"
                           zFract="0.38081818"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13627"
                           xFract="0.25311256"
                           y3="2.09254"
                           yFract="0.24793128"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="-0.00024"
                           yFract="-0.00002844"
                           z3="8.50818"
                           zFract="0.38290639"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32837"
                           xFract="0.74980687"
                           y3="4.23322"
                           yFract="0.50156635"
                           z3="4.21637"
                           zFract="0.18975563"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="6.24752"
                           xFract="0.74022749"
                           y3="6.32109"
                           yFract="0.74894431"
                           z3="6.42361"
                           zFract="0.28909136"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30498"
                           xFract="0.74703555"
                           y3="2.11806"
                           yFract="0.25095498"
                           z3="6.38385"
                           zFract="0.28730198"/>
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                           xFract="0.25169905"
                           y3="4.24166"
                           yFract="0.50256635"
                           z3="8.52551"
                           zFract="0.38368632"/>
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                           xFract="0.74980924"
                           y3="-0.00989"
                           yFract="-0.0011718"
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                           zFract="0.19016427"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00224171"
                           y3="2.10126"
                           yFract="0.24896445"
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                           zFract="0.28457111"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           z3="0.0000"
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                           zFract="0.188482"/>
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                           xFract="0.00062559"
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                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a59" 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.14">
                  <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="2.10195"
                           xFract="0.24904621"
                           y3="4.22574"
                           yFract="0.50068009"
                           z3="4.20648"
                           zFract="0.18931053"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00974"
                           xFract="0.00115403"
                           y3="2.11658"
                           yFract="0.25077962"
                           z3="8.40797"
                           zFract="0.37839649"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="8.4452"
                           zFract="0.38007201"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01877"
                           xFract="0.00222393"
                           y3="6.31846"
                           yFract="0.7486327"
                           z3="4.2527"
                           zFract="0.19139064"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18257"
                           xFract="0.49556517"
                           y3="-0.02433"
                           yFract="-0.0028827"
                           z3="6.37518"
                           zFract="0.28691179"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0145"
                           xFract="0.00171801"
                           y3="2.12373"
                           yFract="0.25162678"
                           z3="4.18795"
                           zFract="0.1884766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0290"
                           xFract="0.00343602"
                           y3="4.23806"
                           yFract="0.50213981"
                           z3="6.34837"
                           zFract="0.28570522"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03251"
                           xFract="0.0038519"
                           y3="6.32991"
                           yFract="0.74998934"
                           z3="8.47931"
                           zFract="0.38160711"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03845"
                           xFract="0.00455569"
                           y3="-0.01898"
                           yFract="-0.00224882"
                           z3="6.34999"
                           zFract="0.28577813"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20243"
                           xFract="0.49791825"
                           y3="2.11574"
                           yFract="0.25068009"
                           z3="4.2117"
                           zFract="0.18954545"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18059"
                           xFract="0.49533057"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="4.1753"
                           zFract="0.18790729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18056"
                           xFract="0.49532701"
                           y3="6.34957"
                           yFract="0.75231872"
                           z3="8.69141"
                           zFract="0.39115257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.12933"
                           xFract="0.25229028"
                           y3="-0.05092"
                           yFract="-0.00603318"
                           z3="8.66147"
                           zFract="0.38980513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1509"
                           xFract="0.25484597"
                           y3="6.3638"
                           yFract="0.75400474"
                           z3="6.3996"
                           zFract="0.2880108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19757"
                           xFract="0.49734242"
                           y3="4.27043"
                           yFract="0.50597512"
                           z3="6.38543"
                           zFract="0.28737309"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11568"
                           xFract="0.25067299"
                           y3="-0.01676"
                           yFract="-0.00198578"
                           z3="4.1721"
                           zFract="0.18776328"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21494"
                           xFract="0.49940047"
                           y3="2.11139"
                           yFract="0.25016469"
                           z3="8.4617"
                           zFract="0.38081458"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13673"
                           xFract="0.25316706"
                           y3="2.09158"
                           yFract="0.24781754"
                           z3="6.38412"
                           zFract="0.28731413"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33741"
                           xFract="0.75087796"
                           y3="-0.00059"
                           yFract="-0.00006991"
                           z3="8.50877"
                           zFract="0.38293294"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32924"
                           xFract="0.74990995"
                           y3="4.23444"
                           yFract="0.5017109"
                           z3="4.21686"
                           zFract="0.18977768"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24677"
                           xFract="0.74013863"
                           y3="6.32109"
                           yFract="0.74894431"
                           z3="6.42598"
                           zFract="0.28919802"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30535"
                           xFract="0.74707938"
                           y3="2.11783"
                           yFract="0.25092773"
                           z3="6.38336"
                           zFract="0.28727993"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12435"
                           xFract="0.25170024"
                           y3="4.24157"
                           yFract="0.50255569"
                           z3="8.53003"
                           zFract="0.38388974"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32737"
                           xFract="0.74968839"
                           y3="-0.01021"
                           yFract="-0.00120972"
                           z3="4.22456"
                           zFract="0.19012421"/>
                     <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="0.01908"
                           xFract="0.00226066"
                           y3="2.10094"
                           yFract="0.24892654"
                           z3="6.32457"
                           zFract="0.28463411"/>
                     <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="2.10053"
                           xFract="0.24887796"
                           y3="-0.04341"
                           yFract="-0.00514336"
                           z3="6.18601"
                           zFract="0.27839829"/>
                     <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="0.05792"
                           xFract="0.00686256"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="4.1896"
                           zFract="0.18855086"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="8.47031"
                           zFract="0.38120207"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.16">
                  <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="2.10938"
                           xFract="0.24992654"
                           y3="4.22879"
                           yFract="0.50104147"
                           z3="4.20959"
                           zFract="0.1894505"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01004"
                           xFract="0.00118957"
                           y3="2.11239"
                           yFract="0.25028318"
                           z3="8.41313"
                           zFract="0.37862871"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34619"
                           xFract="0.75191825"
                           y3="4.22463"
                           yFract="0.50054858"
                           z3="8.45366"
                           zFract="0.38045275"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01688"
                           xFract="0.0020"
                           y3="6.3226"
                           yFract="0.74912322"
                           z3="4.2625"
                           zFract="0.19183168"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18093"
                           xFract="0.49537085"
                           y3="-0.0292"
                           yFract="-0.00345972"
                           z3="6.38473"
                           zFract="0.28734158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01519"
                           xFract="0.00179976"
                           y3="2.12088"
                           yFract="0.2512891"
                           z3="4.19167"
                           zFract="0.18864401"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0293"
                           xFract="0.00347156"
                           y3="4.2382"
                           yFract="0.5021564"
                           z3="6.36154"
                           zFract="0.28629793"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03282"
                           xFract="0.00388863"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="8.49276"
                           zFract="0.38221242"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0354"
                           xFract="0.00419431"
                           y3="-0.01729"
                           yFract="-0.00204858"
                           z3="6.35777"
                           zFract="0.28612826"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20143"
                           xFract="0.49779976"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1812"
                           xFract="0.49540284"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="4.1910"
                           zFract="0.18861386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17812"
                           xFract="0.49503791"
                           y3="6.35339"
                           yFract="0.75277133"
                           z3="8.7006"
                           zFract="0.39156616"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13009"
                           xFract="0.25238033"
                           y3="-0.05513"
                           yFract="-0.00653199"
                           z3="8.67413"
                           zFract="0.39037489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15175"
                           xFract="0.25494668"
                           y3="6.36671"
                           yFract="0.75434953"
                           z3="6.41258"
                           zFract="0.28859496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20744"
                           xFract="0.49851185"
                           y3="4.26336"
                           yFract="0.50513744"
                           z3="6.38675"
                           zFract="0.28743249"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10956"
                           xFract="0.24994787"
                           y3="-0.01788"
                           yFract="-0.00211848"
                           z3="4.18081"
                           zFract="0.18815527"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21624"
                           xFract="0.4995545"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="8.46382"
                           zFract="0.38090999"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13541"
                           xFract="0.25301066"
                           y3="2.0946"
                           yFract="0.24817536"
                           z3="6.38833"
                           zFract="0.2875036"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34578"
                           xFract="0.75186967"
                           y3="-0.00145"
                           yFract="-0.0001718"
                           z3="8.51248"
                           zFract="0.38309991"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33123"
                           xFract="0.75014573"
                           y3="4.23456"
                           yFract="0.50172512"
                           z3="4.21845"
                           zFract="0.18984923"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23717"
                           xFract="0.73900118"
                           y3="6.32762"
                           yFract="0.74971801"
                           z3="6.43073"
                           zFract="0.28941179"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30885"
                           xFract="0.74749408"
                           y3="2.11324"
                           yFract="0.25038389"
                           z3="6.37953"
                           zFract="0.28710756"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12508"
                           xFract="0.25178673"
                           y3="4.24267"
                           yFract="0.50268602"
                           z3="8.54201"
                           zFract="0.38442889"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32844"
                           xFract="0.74981517"
                           y3="-0.01116"
                           yFract="-0.00132227"
                           z3="4.22597"
                           zFract="0.19018767"/>
                     <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="0.01824"
                           xFract="0.00216114"
                           y3="2.09855"
                           yFract="0.24864336"
                           z3="6.32515"
                           zFract="0.28466022"/>
                     <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="2.10063"
                           xFract="0.24888981"
                           y3="-0.04491"
                           yFract="-0.00532109"
                           z3="6.20193"
                           zFract="0.27911476"/>
                     <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="0.05934"
                           xFract="0.00703081"
                           y3="0.00408"
                           yFract="0.00048341"
                           z3="4.1945"
                           zFract="0.18877138"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01505"
                           xFract="0.00178318"
                           y3="0.00648"
                           yFract="0.00076777"
                           z3="8.47914"
                           zFract="0.38159946"/>
                     <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="2.09933"
                           xFract="0.24873578"
                           y3="2.27999"
                           yFract="0.270141"
                           z3="4.19971"
                           zFract="0.18900585"/>
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                           id="a50"
                           x3="2.09471"
                           xFract="0.24818839"
                           y3="2.14793"
                           yFract="0.25449408"
                           z3="8.5145"
                           zFract="0.38319082"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49958175"
                           y3="1.9971"
                           yFract="0.23662322"
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                           zFract="0.28336139"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75252725"
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                           yFract="-0.00241469"
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                           zFract="0.28482673"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49377251"
                           y3="0.00674"
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                           zFract="0.18794464"/>
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                           xFract="0.50095379"
                           y3="0.01884"
                           yFract="0.00223223"
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                           zFract="0.38365572"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75169431"
                           y3="2.12147"
                           yFract="0.251359"
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                           zFract="0.18939199"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.36216"
                           xFract="0.75381043"
                           y3="2.1355"
                           yFract="0.25302133"
                           z3="8.50652"
                           zFract="0.38283168"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00968009"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="6.38322"
                           zFract="0.28727363"/>
                     <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="2.09988"
                           xFract="0.24880095"
                           y3="4.28449"
                           yFract="0.507641"
                           z3="6.30335"
                           zFract="0.28367912"/>
                     <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"
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                           x3="0.0472"
                           xFract="0.00559242"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="4.27961"
                           zFract="0.19260171"/>
                     <atom elementType="O"
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                           x3="-0.03413"
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
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                     <bond atomRefs2="a37 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.17">
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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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                  <atomArray>
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                           x3="2.1067"
                           xFract="0.249609"
                           y3="4.23376"
                           yFract="0.50163033"
                           z3="4.20746"
                           zFract="0.18935464"/>
                     <atom elementType="Ni"
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                           x3="0.01106"
                           xFract="0.00131043"
                           y3="2.11144"
                           yFract="0.25017062"
                           z3="8.41928"
                           zFract="0.37890549"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34521"
                           xFract="0.75180213"
                           y3="4.22248"
                           yFract="0.50029384"
                           z3="8.46229"
                           zFract="0.38084113"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01921"
                           xFract="0.00227607"
                           y3="6.32084"
                           yFract="0.74891469"
                           z3="4.26982"
                           zFract="0.19216112"/>
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                           xFract="0.49505806"
                           y3="-0.02659"
                           yFract="-0.00315047"
                           z3="6.39437"
                           zFract="0.28777543"/>
                     <atom elementType="Mg"
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                           x3="0.01727"
                           xFract="0.00204621"
                           y3="2.12287"
                           yFract="0.25152488"
                           z3="4.1917"
                           zFract="0.18864536"/>
                     <atom elementType="Mg"
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                           x3="0.03338"
                           xFract="0.00395498"
                           y3="4.2410"
                           yFract="0.50248815"
                           z3="6.36802"
                           zFract="0.28658956"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03336"
                           xFract="0.00395261"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="8.50037"
                           zFract="0.38255491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03723"
                           xFract="0.00441114"
                           y3="-0.01669"
                           yFract="-0.00197749"
                           z3="6.36312"
                           zFract="0.28636904"/>
                     <atom elementType="Mg"
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                           x3="4.20163"
                           xFract="0.49782346"
                           y3="2.11536"
                           yFract="0.25063507"
                           z3="4.21129"
                           zFract="0.189527"/>
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                           id="a20"
                           x3="4.17948"
                           xFract="0.49519905"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="4.19707"
                           zFract="0.18888704"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.17713"
                           xFract="0.49492062"
                           y3="6.35225"
                           yFract="0.75263626"
                           z3="8.70658"
                           zFract="0.39183528"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13032"
                           xFract="0.25240758"
                           y3="-0.05631"
                           yFract="-0.0066718"
                           z3="8.68159"
                           zFract="0.39071062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.14734"
                           xFract="0.25442417"
                           y3="6.36367"
                           yFract="0.75398934"
                           z3="6.41992"
                           zFract="0.28892529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20724"
                           xFract="0.49848815"
                           y3="4.25984"
                           yFract="0.50472038"
                           z3="6.38742"
                           zFract="0.28746265"/>
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                           id="a30"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="-0.01899"
                           yFract="-0.00225"
                           z3="4.1882"
                           zFract="0.18848785"/>
                     <atom elementType="Zn"
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                           x3="4.21919"
                           xFract="0.49990403"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Zn"
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                           x3="2.13743"
                           xFract="0.25325"
                           y3="2.09947"
                           yFract="0.24875237"
                           z3="6.39475"
                           zFract="0.28779253"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a40 a56" 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.19">
                  <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="2.10786"
                           xFract="0.24974645"
                           y3="4.22946"
                           yFract="0.50112085"
                           z3="4.20574"
                           zFract="0.18927723"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01403"
                           xFract="0.00166232"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="8.42655"
                           zFract="0.37923267"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3459"
                           xFract="0.75188389"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="8.46859"
                           zFract="0.38112466"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01965"
                           xFract="0.0023282"
                           y3="6.32211"
                           yFract="0.74906517"
                           z3="4.27336"
                           zFract="0.19232043"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.17613"
                           xFract="0.49480213"
                           y3="-0.03126"
                           yFract="-0.00370379"
                           z3="6.40267"
                           zFract="0.28814896"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02278"
                           xFract="0.00269905"
                           y3="2.1250"
                           yFract="0.25177725"
                           z3="4.19217"
                           zFract="0.18866652"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03517"
                           xFract="0.00416706"
                           y3="4.24179"
                           yFract="0.50258175"
                           z3="6.37506"
                           zFract="0.28690639"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03342"
                           xFract="0.00395972"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="8.50949"
                           zFract="0.38296535"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04041"
                           xFract="0.00478791"
                           y3="-0.01585"
                           yFract="-0.00187796"
                           z3="6.36864"
                           zFract="0.28661746"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20059"
                           xFract="0.49770024"
                           y3="2.1138"
                           yFract="0.25045024"
                           z3="4.21099"
                           zFract="0.1895135"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17908"
                           xFract="0.49515166"
                           y3="6.3308"
                           yFract="0.75009479"
                           z3="4.19514"
                           zFract="0.18880018"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1766"
                           xFract="0.49485782"
                           y3="6.34897"
                           yFract="0.75224763"
                           z3="8.7138"
                           zFract="0.39216022"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13159"
                           xFract="0.25255806"
                           y3="-0.05683"
                           yFract="-0.00673341"
                           z3="8.6907"
                           zFract="0.39112061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15038"
                           xFract="0.25478436"
                           y3="6.36286"
                           yFract="0.75389336"
                           z3="6.42602"
                           zFract="0.28919982"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20584"
                           xFract="0.49832227"
                           y3="4.25823"
                           yFract="0.50452962"
                           z3="6.38755"
                           zFract="0.2874685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11582"
                           xFract="0.25068957"
                           y3="-0.0189"
                           yFract="-0.00223934"
                           z3="4.19281"
                           zFract="0.18869532"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2213"
                           xFract="0.50015403"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="8.47535"
                           zFract="0.38142889"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13817"
                           xFract="0.25333768"
                           y3="2.10553"
                           yFract="0.24947038"
                           z3="6.40106"
                           zFract="0.28807651"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34712"
                           xFract="0.75202844"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="8.52908"
                           zFract="0.38384698"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34106"
                           xFract="0.75131043"
                           y3="4.23522"
                           yFract="0.50180332"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23161"
                           xFract="0.73834242"
                           y3="6.32408"
                           yFract="0.74929858"
                           z3="6.44338"
                           zFract="0.2899811"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30926"
                           xFract="0.74754265"
                           y3="2.11246"
                           yFract="0.25029147"
                           z3="6.38224"
                           zFract="0.28722952"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12977"
                           xFract="0.25234242"
                           y3="4.24561"
                           yFract="0.50303436"
                           z3="8.55986"
                           zFract="0.38523222"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32992"
                           xFract="0.74999052"
                           y3="-0.01263"
                           yFract="-0.00149645"
                           z3="4.23151"
                           zFract="0.19043699"/>
                     <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="0.02148"
                           xFract="0.00254502"
                           y3="2.10206"
                           yFract="0.24905924"
                           z3="6.3347"
                           zFract="0.28509001"/>
                     <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="2.1018"
                           xFract="0.24902844"
                           y3="-0.0414"
                           yFract="-0.00490521"
                           z3="6.21729"
                           zFract="0.27980603"/>
                     <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="0.05278"
                           xFract="0.00625355"
                           y3="0.00461"
                           yFract="0.00054621"
                           z3="4.19975"
                           zFract="0.18900765"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02378"
                           xFract="0.00281754"
                           y3="0.01044"
                           yFract="0.00123697"
                           z3="8.49653"
                           zFract="0.38238209"/>
                     <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="2.10396"
                           xFract="0.24928436"
                           y3="2.29174"
                           yFract="0.27153318"
                           z3="4.19997"
                           zFract="0.18901755"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09275"
                           xFract="0.24795616"
                           y3="2.1623"
                           yFract="0.25619668"
                           z3="8.52465"
                           zFract="0.38364761"/>
                     <atom elementType="O"
                           id="a51"
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                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.21">
                  <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="2.11041"
                           xFract="0.25004858"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="4.21019"
                           zFract="0.1894775"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01563"
                           xFract="0.0018519"
                           y3="2.1162"
                           yFract="0.2507346"
                           z3="8.43293"
                           zFract="0.3795198"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34818"
                           xFract="0.75215403"
                           y3="4.22265"
                           yFract="0.50031398"
                           z3="8.47274"
                           zFract="0.38131143"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02065"
                           xFract="0.00244668"
                           y3="6.32521"
                           yFract="0.74943246"
                           z3="4.27504"
                           zFract="0.19239604"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.17733"
                           xFract="0.49494431"
                           y3="-0.03024"
                           yFract="-0.00358294"
                           z3="6.40762"
                           zFract="0.28837174"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02526"
                           xFract="0.00299289"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="4.19453"
                           zFract="0.18877273"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0355"
                           xFract="0.00420616"
                           y3="4.24149"
                           yFract="0.50254621"
                           z3="6.38054"
                           zFract="0.28715302"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03355"
                           xFract="0.00397512"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="8.51752"
                           zFract="0.38332673"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04132"
                           xFract="0.00489573"
                           y3="-0.01559"
                           yFract="-0.00184716"
                           z3="6.37528"
                           zFract="0.28691629"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20122"
                           xFract="0.49777488"
                           y3="2.11334"
                           yFract="0.25039573"
                           z3="4.21234"
                           zFract="0.18957426"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17831"
                           xFract="0.49506043"
                           y3="6.33067"
                           yFract="0.75007938"
                           z3="4.19224"
                           zFract="0.18866967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17708"
                           xFract="0.49491469"
                           y3="6.34541"
                           yFract="0.75182583"
                           z3="8.72193"
                           zFract="0.3925261"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13289"
                           xFract="0.25271209"
                           y3="-0.0569"
                           yFract="-0.00674171"
                           z3="8.69905"
                           zFract="0.3914964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15335"
                           xFract="0.25513626"
                           y3="6.36334"
                           yFract="0.75395024"
                           z3="6.42923"
                           zFract="0.28934428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20497"
                           xFract="0.49821919"
                           y3="4.25879"
                           yFract="0.50459597"
                           z3="6.38862"
                           zFract="0.28751665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11505"
                           xFract="0.25059834"
                           y3="-0.01859"
                           yFract="-0.00220261"
                           z3="4.19437"
                           zFract="0.18876553"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22246"
                           xFract="0.50029147"
                           y3="2.11563"
                           yFract="0.25066706"
                           z3="8.48139"
                           zFract="0.38170072"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13953"
                           xFract="0.25349882"
                           y3="2.10939"
                           yFract="0.24992773"
                           z3="6.40621"
                           zFract="0.28830828"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34684"
                           xFract="0.75199526"
                           y3="-0.00054"
                           yFract="-0.00006398"
                           z3="8.53645"
                           zFract="0.38417867"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34238"
                           xFract="0.75146682"
                           y3="4.23674"
                           yFract="0.50198341"
                           z3="4.22073"
                           zFract="0.18995185"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23298"
                           xFract="0.73850474"
                           y3="6.32199"
                           yFract="0.74905095"
                           z3="6.45169"
                           zFract="0.29035509"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30953"
                           xFract="0.74757464"
                           y3="2.11276"
                           yFract="0.25032701"
                           z3="6.38693"
                           zFract="0.28744059"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13271"
                           xFract="0.25269076"
                           y3="4.24717"
                           yFract="0.50321919"
                           z3="8.57087"
                           zFract="0.38572772"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32987"
                           xFract="0.7499846"
                           y3="-0.01417"
                           yFract="-0.00167891"
                           z3="4.23721"
                           zFract="0.19069352"/>
                     <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="0.02372"
                           xFract="0.00281043"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="6.33961"
                           zFract="0.28531098"/>
                     <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="2.10318"
                           xFract="0.24919194"
                           y3="-0.04195"
                           yFract="-0.00497038"
                           z3="6.22201"
                           zFract="0.28001845"/>
                     <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="0.05579"
                           xFract="0.00661019"
                           y3="0.00648"
                           yFract="0.00076777"
                           z3="4.20341"
                           zFract="0.18917237"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02313"
                           xFract="0.00274052"
                           y3="0.00997"
                           yFract="0.00118128"
                           z3="8.50474"
                           zFract="0.38275158"/>
                     <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="2.10368"
                           xFract="0.24925118"
                           y3="2.28665"
                           yFract="0.27093009"
                           z3="4.19962"
                           zFract="0.1890018"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09629"
                           xFract="0.24837559"
                           y3="2.17073"
                           yFract="0.2571955"
                           z3="8.52997"
                           zFract="0.38388704"/>
                     <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="4.21621"
                           xFract="0.49955095"
                           y3="2.0023"
                           yFract="0.23723934"
                           z3="6.30005"
                           zFract="0.2835306"/>
                     <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="6.35087"
                           xFract="0.75247275"
                           y3="-0.02545"
                           yFract="-0.0030154"
                           z3="6.34838"
                           zFract="0.28570567"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49399052"
                           y3="0.00487"
                           yFract="0.00057701"
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                           zFract="0.18837759"/>
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                           xFract="0.50076659"
                           y3="0.01996"
                           yFract="0.00236493"
                           z3="8.54565"
                           zFract="0.38459271"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34633"
                           xFract="0.75193483"
                           y3="2.12972"
                           yFract="0.25233649"
                           z3="4.21176"
                           zFract="0.18954815"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.36923"
                           xFract="0.7546481"
                           y3="2.1372"
                           yFract="0.25322275"
                           z3="8.51784"
                           zFract="0.38334113"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a62"
                           x3="0.08383"
                           xFract="0.00993246"
                           y3="6.33907"
                           yFract="0.75107464"
                           z3="6.40738"
                           zFract="0.28836094"/>
                     <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="2.11048"
                           xFract="0.25005687"
                           y3="4.2884"
                           yFract="0.50810427"
                           z3="6.31821"
                           zFract="0.28434788"/>
                     <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="0.06915"
                           xFract="0.00819313"
                           y3="4.22141"
                           yFract="0.50016706"
                           z3="4.29268"
                           zFract="0.19318992"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.04404"
                           xFract="-0.00521801"
                           y3="4.20355"
                           yFract="0.49805095"
                           z3="8.47981"
                           zFract="0.38162961"/>
                     <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"
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                           x3="2.07776"
                           xFract="0.24618009"
                           y3="6.14912"
                           yFract="0.72856872"
                           z3="4.07304"
                           zFract="0.18330513"/>
                     <atom elementType="O"
                           id="a70"
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                           xFract="0.24943365"
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                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                  </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.22">
                  <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="2.11003"
                           xFract="0.25000355"
                           y3="4.2368"
                           yFract="0.50199052"
                           z3="4.2095"
                           zFract="0.18944644"/>
                     <atom elementType="Ni"
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                           x3="0.01541"
                           xFract="0.00182583"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="8.43201"
                           zFract="0.3794784"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34784"
                           xFract="0.75211374"
                           y3="4.2226"
                           yFract="0.50030806"
                           z3="8.47214"
                           zFract="0.38128443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0205"
                           xFract="0.00242891"
                           y3="6.32475"
                           yFract="0.74937796"
                           z3="4.27481"
                           zFract="0.19238569"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.17713"
                           xFract="0.49492062"
                           y3="-0.03043"
                           yFract="-0.00360545"
                           z3="6.40692"
                           zFract="0.28834023"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02492"
                           xFract="0.00295261"
                           y3="2.12554"
                           yFract="0.25184123"
                           z3="4.19417"
                           zFract="0.18875653"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03546"
                           xFract="0.00420142"
                           y3="4.24153"
                           yFract="0.50255095"
                           z3="6.37975"
                           zFract="0.28711746"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03353"
                           xFract="0.00397275"
                           y3="6.32903"
                           yFract="0.74988507"
                           z3="8.51635"
                           zFract="0.38327408"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0412"
                           xFract="0.00488152"
                           y3="-0.01562"
                           yFract="-0.00185071"
                           z3="6.37431"
                           zFract="0.28687264"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20112"
                           xFract="0.49776303"
                           y3="2.1134"
                           yFract="0.25040284"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17842"
                           xFract="0.49507346"
                           y3="6.33068"
                           yFract="0.75008057"
                           z3="4.19266"
                           zFract="0.18868857"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1770"
                           xFract="0.49490521"
                           y3="6.34593"
                           yFract="0.75188744"
                           z3="8.72074"
                           zFract="0.39247255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.1327"
                           xFract="0.25268957"
                           y3="-0.05689"
                           yFract="-0.00674052"
                           z3="8.69784"
                           zFract="0.39144194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15292"
                           xFract="0.25508531"
                           y3="6.36326"
                           yFract="0.75394076"
                           z3="6.42877"
                           zFract="0.28932358"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20509"
                           xFract="0.49823341"
                           y3="4.2587"
                           yFract="0.50458531"
                           z3="6.38846"
                           zFract="0.28750945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11519"
                           xFract="0.25061493"
                           y3="-0.01863"
                           yFract="-0.00220735"
                           z3="4.19416"
                           zFract="0.18875608"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22229"
                           xFract="0.50027133"
                           y3="2.11549"
                           yFract="0.25065047"
                           z3="8.48052"
                           zFract="0.38166157"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13933"
                           xFract="0.25347512"
                           y3="2.10884"
                           yFract="0.24986256"
                           z3="6.40546"
                           zFract="0.28827453"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34688"
                           xFract="0.7520"
                           y3="-0.00051"
                           yFract="-0.00006043"
                           z3="8.53539"
                           zFract="0.38413096"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3422"
                           xFract="0.7514455"
                           y3="4.23652"
                           yFract="0.50195735"
                           z3="4.22036"
                           zFract="0.18993519"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23276"
                           xFract="0.73847867"
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                     <bond atomRefs2="a24 a80" order="S"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.24">
                  <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="2.11086"
                           xFract="0.2501019"
                           y3="4.23073"
                           yFract="0.50127133"
                           z3="4.21695"
                           zFract="0.18978173"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01566"
                           xFract="0.00185545"
                           y3="2.11728"
                           yFract="0.25086256"
                           z3="8.43791"
                           zFract="0.37974392"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34828"
                           xFract="0.75216588"
                           y3="4.22162"
                           yFract="0.50019194"
                           z3="8.4771"
                           zFract="0.38150765"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02218"
                           xFract="0.00262796"
                           y3="6.32672"
                           yFract="0.74961137"
                           z3="4.27774"
                           zFract="0.19251755"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.17998"
                           xFract="0.49525829"
                           y3="-0.0256"
                           yFract="-0.00303318"
                           z3="6.40991"
                           zFract="0.2884748"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02472"
                           xFract="0.00292891"
                           y3="2.12556"
                           yFract="0.2518436"
                           z3="4.19813"
                           zFract="0.18893474"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03649"
                           xFract="0.00432346"
                           y3="4.24149"
                           yFract="0.50254621"
                           z3="6.38363"
                           zFract="0.28729208"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0347"
                           xFract="0.00411137"
                           y3="6.32895"
                           yFract="0.74987559"
                           z3="8.52372"
                           zFract="0.38360576"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04133"
                           xFract="0.00489692"
                           y3="-0.01534"
                           yFract="-0.00181754"
                           z3="6.38349"
                           zFract="0.28728578"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20188"
                           xFract="0.49785308"
                           y3="2.11539"
                           yFract="0.25063863"
                           z3="4.21506"
                           zFract="0.18969667"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1788"
                           xFract="0.49511848"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="4.19484"
                           zFract="0.18878668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17839"
                           xFract="0.49506991"
                           y3="6.34305"
                           yFract="0.75154621"
                           z3="8.72951"
                           zFract="0.39286724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13352"
                           xFract="0.25278673"
                           y3="-0.05702"
                           yFract="-0.00675592"
                           z3="8.70426"
                           zFract="0.39173087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15186"
                           xFract="0.25495972"
                           y3="6.3639"
                           yFract="0.75401659"
                           z3="6.43199"
                           zFract="0.2894685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20581"
                           xFract="0.49831872"
                           y3="4.26054"
                           yFract="0.50480332"
                           z3="6.39265"
                           zFract="0.28769802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11299"
                           xFract="0.25035427"
                           y3="-0.01696"
                           yFract="-0.00200948"
                           z3="4.19573"
                           zFract="0.18882673"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22322"
                           xFract="0.50038152"
                           y3="2.11666"
                           yFract="0.2507891"
                           z3="8.48654"
                           zFract="0.38193249"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14115"
                           xFract="0.25369076"
                           y3="2.10999"
                           yFract="0.24999882"
                           z3="6.40876"
                           zFract="0.28842304"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34734"
                           xFract="0.7520545"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="8.54202"
                           zFract="0.38442934"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34146"
                           xFract="0.75135782"
                           y3="4.23553"
                           yFract="0.50184005"
                           z3="4.22367"
                           zFract="0.19008416"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23546"
                           xFract="0.73879858"
                           y3="6.32277"
                           yFract="0.74914336"
                           z3="6.45884"
                           zFract="0.29067687"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31037"
                           xFract="0.74767417"
                           y3="2.1121"
                           yFract="0.25024882"
                           z3="6.39283"
                           zFract="0.28770612"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13562"
                           xFract="0.25303555"
                           y3="4.24778"
                           yFract="0.50329147"
                           z3="8.58053"
                           zFract="0.38616247"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33023"
                           xFract="0.75002725"
                           y3="-0.01376"
                           yFract="-0.00163033"
                           z3="4.24286"
                           zFract="0.19094779"/>
                     <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="0.02481"
                           xFract="0.00293957"
                           y3="2.10378"
                           yFract="0.24926303"
                           z3="6.34381"
                           zFract="0.2855"/>
                     <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="2.10419"
                           xFract="0.24931161"
                           y3="-0.04196"
                           yFract="-0.00497156"
                           z3="6.22352"
                           zFract="0.28008641"/>
                     <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="0.05744"
                           xFract="0.00680569"
                           y3="0.00702"
                           yFract="0.00083175"
                           z3="4.20707"
                           zFract="0.18933708"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02293"
                           xFract="0.00271682"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="8.51008"
                           zFract="0.3829919"/>
                     <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="2.10456"
                           xFract="0.24935545"
                           y3="2.28421"
                           yFract="0.270641"
                           z3="4.20086"
                           zFract="0.18905761"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0996"
                           xFract="0.24876777"
                           y3="2.17565"
                           yFract="0.25777844"
                           z3="8.53674"
                           zFract="0.38419172"/>
                     <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="4.21698"
                           xFract="0.49964218"
                           y3="2.00121"
                           yFract="0.23711019"
                           z3="6.30522"
                           zFract="0.28376328"/>
                     <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="6.35181"
                           xFract="0.75258412"
                           y3="-0.02562"
                           yFract="-0.00303555"
                           z3="6.35017"
                           zFract="0.28578623"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.26">
                  <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="2.11219"
                           xFract="0.25025948"
                           y3="4.23347"
                           yFract="0.50159597"
                           z3="4.2193"
                           zFract="0.18988749"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01725"
                           xFract="0.00204384"
                           y3="2.11934"
                           yFract="0.25110664"
                           z3="8.44398"
                           zFract="0.3800171"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34679"
                           xFract="0.75198934"
                           y3="4.22022"
                           yFract="0.50002607"
                           z3="8.48414"
                           zFract="0.38182448"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0239"
                           xFract="0.00283175"
                           y3="6.32592"
                           yFract="0.74951659"
                           z3="4.28055"
                           zFract="0.19264401"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18177"
                           xFract="0.49547038"
                           y3="-0.02886"
                           yFract="-0.00341943"
                           z3="6.41286"
                           zFract="0.28860756"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0224"
                           xFract="0.00265403"
                           y3="2.12446"
                           yFract="0.25171327"
                           z3="4.20185"
                           zFract="0.18910216"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03788"
                           xFract="0.00448815"
                           y3="4.24231"
                           yFract="0.50264336"
                           z3="6.38838"
                           zFract="0.28750585"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03654"
                           xFract="0.00432938"
                           y3="6.32916"
                           yFract="0.74990047"
                           z3="8.53148"
                           zFract="0.383955"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04294"
                           xFract="0.00508768"
                           y3="-0.01431"
                           yFract="-0.0016955"
                           z3="6.39279"
                           zFract="0.28770432"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20437"
                           xFract="0.4981481"
                           y3="2.11865"
                           yFract="0.25102488"
                           z3="4.21726"
                           zFract="0.18979568"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18069"
                           xFract="0.49534242"
                           y3="6.3318"
                           yFract="0.75021327"
                           z3="4.19846"
                           zFract="0.18894959"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18034"
                           xFract="0.49530095"
                           y3="6.34125"
                           yFract="0.75133294"
                           z3="8.73986"
                           zFract="0.39333303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13492"
                           xFract="0.25295261"
                           y3="-0.05669"
                           yFract="-0.00671682"
                           z3="8.70973"
                           zFract="0.39197705"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15312"
                           xFract="0.255109"
                           y3="6.36446"
                           yFract="0.75408294"
                           z3="6.43577"
                           zFract="0.28963861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20812"
                           xFract="0.49859242"
                           y3="4.26512"
                           yFract="0.50534597"
                           z3="6.40175"
                           zFract="0.28810756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11414"
                           xFract="0.25049052"
                           y3="-0.01539"
                           yFract="-0.00182346"
                           z3="4.19781"
                           zFract="0.18892034"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22329"
                           xFract="0.50038981"
                           y3="2.11796"
                           yFract="0.25094313"
                           z3="8.49618"
                           zFract="0.38236634"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14201"
                           xFract="0.25379265"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="6.41524"
                           zFract="0.28871467"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="8.55065"
                           zFract="0.38481773"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33881"
                           xFract="0.75104384"
                           y3="4.23548"
                           yFract="0.50183412"
                           z3="4.22656"
                           zFract="0.19021422"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23795"
                           xFract="0.7390936"
                           y3="6.3242"
                           yFract="0.7493128"
                           z3="6.46703"
                           zFract="0.29104545"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31283"
                           xFract="0.74796564"
                           y3="2.11195"
                           yFract="0.25023104"
                           z3="6.40082"
                           zFract="0.28806571"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13974"
                           xFract="0.2535237"
                           y3="4.24685"
                           yFract="0.50318128"
                           z3="8.59309"
                           zFract="0.38672772"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="-0.0130"
                           yFract="-0.00154028"
                           z3="4.24613"
                           zFract="0.19109496"/>
                     <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="0.02662"
                           xFract="0.00315403"
                           y3="2.10169"
                           yFract="0.2490154"
                           z3="6.35151"
                           zFract="0.28584653"/>
                     <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="2.1058"
                           xFract="0.24950237"
                           y3="-0.0408"
                           yFract="-0.00483412"
                           z3="6.22584"
                           zFract="0.28019082"/>
                     <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="0.05541"
                           xFract="0.00656517"
                           y3="0.00729"
                           yFract="0.00086374"
                           z3="4.21171"
                           zFract="0.1895459"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02432"
                           xFract="0.00288152"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="8.5174"
                           zFract="0.38332133"/>
                     <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="2.1059"
                           xFract="0.24951422"
                           y3="2.27914"
                           yFract="0.27004028"
                           z3="4.20554"
                           zFract="0.18926823"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10063"
                           xFract="0.24888981"
                           y3="2.17978"
                           yFract="0.25826777"
                           z3="8.54684"
                           zFract="0.38464626"/>
                     <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"
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                           xFract="0.49976066"
                           y3="2.00387"
                           yFract="0.23742536"
                           z3="6.30933"
                           zFract="0.28394824"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35365"
                           xFract="0.75280213"
                           y3="-0.02516"
                           yFract="-0.00298104"
                           z3="6.35289"
                           zFract="0.28590864"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49466825"
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                           yFract="0.00088152"
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                           zFract="0.18828353"/>
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                           xFract="0.50043365"
                           y3="0.01999"
                           yFract="0.00236848"
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                           zFract="0.3849577"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75240758"
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                           zFract="0.18989019"/>
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                           xFract="0.75478081"
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                           yFract="0.25272867"
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                           zFract="0.38396355"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2505391"
                           y3="4.28664"
                           yFract="0.50789573"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00856161"
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                           yFract="0.50034953"
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                           zFract="0.19336094"/>
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                           xFract="-0.0057654"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.5000"
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                           xFract="0.49344905"
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.27">
                  <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="2.11433"
                           xFract="0.25051303"
                           y3="4.23195"
                           yFract="0.50141588"
                           z3="4.21782"
                           zFract="0.18982088"/>
                     <atom elementType="Ni"
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                           x3="0.01825"
                           xFract="0.00216232"
                           y3="2.12004"
                           yFract="0.25118957"
                           z3="8.4482"
                           zFract="0.38020702"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34598"
                           xFract="0.75189336"
                           y3="4.22044"
                           yFract="0.50005213"
                           z3="8.48943"
                           zFract="0.38206256"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02317"
                           xFract="0.00274526"
                           y3="6.32567"
                           yFract="0.74948697"
                           z3="4.28174"
                           zFract="0.19269757"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18223"
                           xFract="0.49552488"
                           y3="-0.02919"
                           yFract="-0.00345853"
                           z3="6.41482"
                           zFract="0.28869577"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02313"
                           xFract="0.00274052"
                           y3="2.12378"
                           yFract="0.2516327"
                           z3="4.20259"
                           zFract="0.18913546"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0389"
                           xFract="0.004609"
                           y3="4.24313"
                           yFract="0.50274052"
                           z3="6.39195"
                           zFract="0.28766652"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03709"
                           xFract="0.00439455"
                           y3="6.32867"
                           yFract="0.74984242"
                           z3="8.53375"
                           zFract="0.38405716"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04395"
                           xFract="0.00520735"
                           y3="-0.01486"
                           yFract="-0.00176066"
                           z3="6.39397"
                           zFract="0.28775743"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20515"
                           xFract="0.49824052"
                           y3="2.11975"
                           yFract="0.25115521"
                           z3="4.21898"
                           zFract="0.18987309"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18338"
                           xFract="0.49566114"
                           y3="6.33036"
                           yFract="0.75004265"
                           z3="4.19756"
                           zFract="0.18890909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18159"
                           xFract="0.49544905"
                           y3="6.34158"
                           yFract="0.75137204"
                           z3="8.74584"
                           zFract="0.39360216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13573"
                           xFract="0.25304858"
                           y3="-0.05636"
                           yFract="-0.00667773"
                           z3="8.71151"
                           zFract="0.39205716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15556"
                           xFract="0.2553981"
                           y3="6.36391"
                           yFract="0.75401777"
                           z3="6.43849"
                           zFract="0.28976103"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20931"
                           xFract="0.49873341"
                           y3="4.26712"
                           yFract="0.50558294"
                           z3="6.40993"
                           zFract="0.2884757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11624"
                           xFract="0.25073934"
                           y3="-0.01439"
                           yFract="-0.00170498"
                           z3="4.19837"
                           zFract="0.18894554"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2231"
                           xFract="0.5003673"
                           y3="2.11829"
                           yFract="0.25098223"
                           z3="8.50125"
                           zFract="0.38259451"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14377"
                           xFract="0.25400118"
                           y3="2.10762"
                           yFract="0.24971801"
                           z3="6.41927"
                           zFract="0.28889604"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34562"
                           xFract="0.75185071"
                           y3="0.00059"
                           yFract="0.00006991"
                           z3="8.55483"
                           zFract="0.38500585"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33662"
                           xFract="0.75078436"
                           y3="4.23735"
                           yFract="0.50205569"
                           z3="4.2273"
                           zFract="0.19024752"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24012"
                           xFract="0.73935071"
                           y3="6.32527"
                           yFract="0.74943957"
                           z3="6.46886"
                           zFract="0.29112781"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3128"
                           xFract="0.74796209"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="6.40427"
                           zFract="0.28822097"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14149"
                           xFract="0.25373104"
                           y3="4.2460"
                           yFract="0.50308057"
                           z3="8.59779"
                           zFract="0.38693924"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="-0.01265"
                           yFract="-0.00149882"
                           z3="4.24471"
                           zFract="0.19103105"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
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                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.29">
                  <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="2.11755"
                           xFract="0.25089455"
                           y3="4.22969"
                           yFract="0.5011481"
                           z3="4.2156"
                           zFract="0.18972097"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01975"
                           xFract="0.00234005"
                           y3="2.1211"
                           yFract="0.25131517"
                           z3="8.45452"
                           zFract="0.38049145"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34477"
                           xFract="0.75175"
                           y3="4.22076"
                           yFract="0.50009005"
                           z3="8.49735"
                           zFract="0.38241899"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02208"
                           xFract="0.00261611"
                           y3="6.3253"
                           yFract="0.74944313"
                           z3="4.28354"
                           zFract="0.19277858"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18291"
                           xFract="0.49560545"
                           y3="-0.0297"
                           yFract="-0.00351896"
                           z3="6.41775"
                           zFract="0.28882763"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02422"
                           xFract="0.00286967"
                           y3="2.12275"
                           yFract="0.25151066"
                           z3="4.2037"
                           zFract="0.18918542"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04041"
                           xFract="0.00478791"
                           y3="4.24434"
                           yFract="0.50288389"
                           z3="6.3973"
                           zFract="0.28790729"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0379"
                           xFract="0.00449052"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="8.53716"
                           zFract="0.38421062"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04545"
                           xFract="0.00538507"
                           y3="-0.01569"
                           yFract="-0.001859"
                           z3="6.39572"
                           zFract="0.28783618"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20631"
                           xFract="0.49837796"
                           y3="2.1214"
                           yFract="0.25135071"
                           z3="4.22155"
                           zFract="0.18998875"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1874"
                           xFract="0.49613744"
                           y3="6.32821"
                           yFract="0.74978791"
                           z3="4.19622"
                           zFract="0.18884878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18346"
                           xFract="0.49567062"
                           y3="6.34208"
                           yFract="0.75143128"
                           z3="8.75479"
                           zFract="0.39400495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13694"
                           xFract="0.25319194"
                           y3="-0.05587"
                           yFract="-0.00661967"
                           z3="8.71416"
                           zFract="0.39217642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1592"
                           xFract="0.25582938"
                           y3="6.36309"
                           yFract="0.75392062"
                           z3="6.44256"
                           zFract="0.28994419"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2111"
                           xFract="0.4989455"
                           y3="4.27012"
                           yFract="0.50593839"
                           z3="6.42217"
                           zFract="0.28902655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1194"
                           xFract="0.25111374"
                           y3="-0.0129"
                           yFract="-0.00152844"
                           z3="4.1992"
                           zFract="0.1889829"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22282"
                           xFract="0.50033412"
                           y3="2.11879"
                           yFract="0.25104147"
                           z3="8.50883"
                           zFract="0.38293564"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14642"
                           xFract="0.25431517"
                           y3="2.10618"
                           yFract="0.24954739"
                           z3="6.4253"
                           zFract="0.28916742"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34431"
                           xFract="0.7516955"
                           y3="0.00071"
                           yFract="0.00008412"
                           z3="8.56109"
                           zFract="0.38528758"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33334"
                           xFract="0.75039573"
                           y3="4.24016"
                           yFract="0.50238863"
                           z3="4.22839"
                           zFract="0.19029658"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24337"
                           xFract="0.73973578"
                           y3="6.32687"
                           yFract="0.74962915"
                           z3="6.47161"
                           zFract="0.29125158"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31274"
                           xFract="0.74795498"
                           y3="2.11062"
                           yFract="0.25007346"
                           z3="6.40945"
                           zFract="0.2884541"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14411"
                           xFract="0.25404147"
                           y3="4.24473"
                           yFract="0.50293009"
                           z3="8.60483"
                           zFract="0.38725608"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3371"
                           xFract="0.75084123"
                           y3="-0.01214"
                           yFract="-0.00143839"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <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="0.02877"
                           xFract="0.00340877"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="6.36261"
                           zFract="0.28634608"/>
                     <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="2.10908"
                           xFract="0.249891"
                           y3="-0.04188"
                           yFract="-0.00496209"
                           z3="6.23052"
                           zFract="0.28040144"/>
                     <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="0.05153"
                           xFract="0.00610545"
                           y3="0.00511"
                           yFract="0.00060545"
                           z3="4.21445"
                           zFract="0.18966922"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03138"
                           xFract="0.00371801"
                           y3="0.0076"
                           yFract="0.00090047"
                           z3="8.52715"
                           zFract="0.38376013"/>
                     <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="2.10309"
                           xFract="0.24918128"
                           y3="2.28476"
                           yFract="0.27070616"
                           z3="4.21282"
                           zFract="0.18959586"/>
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                           xFract="0.24830687"
                           y3="2.17812"
                           yFract="0.25807109"
                           z3="8.56175"
                           zFract="0.38531728"/>
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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="0.50012322"
                           y3="2.01071"
                           yFract="0.23823578"
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                           zFract="0.28417642"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75296682"
                           y3="-0.0231"
                           yFract="-0.00273697"
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                           zFract="0.28640099"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49468365"
                           y3="0.00908"
                           yFract="0.00107583"
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                           zFract="0.18845185"/>
                     <atom elementType="O"
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                           xFract="0.50028436"
                           y3="0.01709"
                           yFract="0.00202488"
                           z3="8.55901"
                           zFract="0.38519397"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34992"
                           xFract="0.75236019"
                           y3="2.12661"
                           yFract="0.25196801"
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                           zFract="0.18993159"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.37368"
                           xFract="0.75517536"
                           y3="2.12854"
                           yFract="0.25219668"
                           z3="8.54215"
                           zFract="0.38443519"/>
                     <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"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.30">
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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="0.50119076"
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                           yFract="0.0000"
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                           xFract="0.0000"
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                           y3="-0.02943"
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                           y3="2.1229"
                           yFract="0.25152844"
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                     <atom elementType="Mg"
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                           y3="4.24441"
                           yFract="0.50289218"
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                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32786"
                           yFract="0.74974645"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.01577"
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                           zFract="0.28786049"/>
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                           xFract="0.49839336"
                           y3="2.12193"
                           yFract="0.25141351"
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                           y3="6.32779"
                           yFract="0.74973815"
                           z3="4.19635"
                           zFract="0.18885464"/>
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                           yFract="0.75143483"
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                           yFract="0.0000"
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                           y3="6.36308"
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                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.31">
                  <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="2.11872"
                           xFract="0.25103318"
                           y3="4.23115"
                           yFract="0.50132109"
                           z3="4.21643"
                           zFract="0.18975833"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01963"
                           xFract="0.00232583"
                           y3="2.12045"
                           yFract="0.25123815"
                           z3="8.46137"
                           zFract="0.38079973"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34389"
                           xFract="0.75164573"
                           y3="4.22089"
                           yFract="0.50010545"
                           z3="8.50689"
                           zFract="0.38284833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02351"
                           xFract="0.00278555"
                           y3="6.32378"
                           yFract="0.74926303"
                           z3="4.2850"
                           zFract="0.19284428"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18465"
                           xFract="0.49581161"
                           y3="-0.02863"
                           yFract="-0.00339218"
                           z3="6.42104"
                           zFract="0.2889757"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02498"
                           xFract="0.00295972"
                           y3="2.12334"
                           yFract="0.25158057"
                           z3="4.20559"
                           zFract="0.18927048"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04261"
                           xFract="0.00504858"
                           y3="4.2446"
                           yFract="0.50291469"
                           z3="6.40205"
                           zFract="0.28812106"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03887"
                           xFract="0.00460545"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="8.54069"
                           zFract="0.38436949"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04684"
                           xFract="0.00554976"
                           y3="-0.01602"
                           yFract="-0.0018981"
                           z3="6.39788"
                           zFract="0.28793339"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20682"
                           xFract="0.49843839"
                           y3="2.12353"
                           yFract="0.25160308"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18964"
                           xFract="0.49640284"
                           y3="6.32652"
                           yFract="0.74958768"
                           z3="4.19672"
                           zFract="0.18887129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18628"
                           xFract="0.49600474"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="8.76503"
                           zFract="0.3944658"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13718"
                           xFract="0.25322038"
                           y3="-0.05552"
                           yFract="-0.0065782"
                           z3="8.71724"
                           zFract="0.39231503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16123"
                           xFract="0.25606991"
                           y3="6.36307"
                           yFract="0.75391825"
                           z3="6.44649"
                           zFract="0.29012106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21372"
                           xFract="0.49925592"
                           y3="4.27377"
                           yFract="0.50637085"
                           z3="6.43693"
                           zFract="0.28969082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12082"
                           xFract="0.25128199"
                           y3="-0.01268"
                           yFract="-0.00150237"
                           z3="4.20036"
                           zFract="0.1890351"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22337"
                           xFract="0.50039929"
                           y3="2.12025"
                           yFract="0.25121445"
                           z3="8.51825"
                           zFract="0.38335959"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14779"
                           xFract="0.25447749"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="6.43195"
                           zFract="0.2894667"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34497"
                           xFract="0.7517737"
                           y3="0.00064"
                           yFract="0.00007583"
                           z3="8.5675"
                           zFract="0.38557606"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3310"
                           xFract="0.75011848"
                           y3="4.24038"
                           yFract="0.50241469"
                           z3="4.23032"
                           zFract="0.19038344"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24669"
                           xFract="0.74012915"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="6.47464"
                           zFract="0.29138794"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31437"
                           xFract="0.7481481"
                           y3="2.11031"
                           yFract="0.25003673"
                           z3="6.41443"
                           zFract="0.28867822"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14739"
                           xFract="0.25443009"
                           y3="4.24415"
                           yFract="0.50286137"
                           z3="8.61193"
                           zFract="0.38757561"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33924"
                           xFract="0.75109479"
                           y3="-0.01097"
                           yFract="-0.00129976"
                           z3="4.24185"
                           zFract="0.19090234"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03087"
                           xFract="0.00365758"
                           y3="2.10655"
                           yFract="0.24959123"
                           z3="6.36827"
                           zFract="0.28660081"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11102"
                           xFract="0.25012085"
                           y3="-0.04247"
                           yFract="-0.00503199"
                           z3="6.23264"
                           zFract="0.28049685"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00613626"
                           y3="0.00436"
                           yFract="0.00051659"
                           z3="4.21606"
                           zFract="0.18974167"/>
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                           xFract="0.00431161"
                           y3="0.00714"
                           yFract="0.00084597"
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                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a40 a56" 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.32">
                  <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="2.12048"
                           xFract="0.25124171"
                           y3="4.23334"
                           yFract="0.50158057"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01944"
                           xFract="0.00230332"
                           y3="2.11949"
                           yFract="0.25112441"
                           z3="8.47163"
                           zFract="0.38126148"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34258"
                           xFract="0.75149052"
                           y3="4.22108"
                           yFract="0.50012796"
                           z3="8.52119"
                           zFract="0.3834919"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02566"
                           xFract="0.00304028"
                           y3="6.32151"
                           yFract="0.74899408"
                           z3="4.2872"
                           zFract="0.19294329"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18726"
                           xFract="0.49612085"
                           y3="-0.02704"
                           yFract="-0.00320379"
                           z3="6.42598"
                           zFract="0.28919802"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02612"
                           xFract="0.00309479"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="4.20842"
                           zFract="0.18939784"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0459"
                           xFract="0.00543839"
                           y3="4.24499"
                           yFract="0.5029609"
                           z3="6.40918"
                           zFract="0.28844194"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04032"
                           xFract="0.00477725"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="8.54597"
                           zFract="0.38460711"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04892"
                           xFract="0.00579621"
                           y3="-0.01651"
                           yFract="-0.00195616"
                           z3="6.40112"
                           zFract="0.28807921"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20759"
                           xFract="0.49852962"
                           y3="2.12672"
                           yFract="0.25198104"
                           z3="4.22663"
                           zFract="0.19021737"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19299"
                           xFract="0.49679976"
                           y3="6.3240"
                           yFract="0.7492891"
                           z3="4.19747"
                           zFract="0.18890504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19052"
                           xFract="0.49650711"
                           y3="6.3423"
                           yFract="0.75145735"
                           z3="8.78039"
                           zFract="0.39515707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13753"
                           xFract="0.25326185"
                           y3="-0.05499"
                           yFract="-0.0065154"
                           z3="8.72185"
                           zFract="0.3925225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16429"
                           xFract="0.25643246"
                           y3="6.36304"
                           yFract="0.75391469"
                           z3="6.45239"
                           zFract="0.29038659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21764"
                           xFract="0.49972038"
                           y3="4.27924"
                           yFract="0.50701896"
                           z3="6.45906"
                           zFract="0.29068677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12296"
                           xFract="0.25153555"
                           y3="-0.01235"
                           yFract="-0.00146327"
                           z3="4.20211"
                           zFract="0.18911386"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22419"
                           xFract="0.50049645"
                           y3="2.12244"
                           yFract="0.25147393"
                           z3="8.53239"
                           zFract="0.38399595"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14985"
                           xFract="0.25472156"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="6.44193"
                           zFract="0.28991584"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34594"
                           xFract="0.75188863"
                           y3="0.00052"
                           yFract="0.00006161"
                           z3="8.57712"
                           zFract="0.386009"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3275"
                           xFract="0.74970379"
                           y3="4.24071"
                           yFract="0.50245379"
                           z3="4.23322"
                           zFract="0.19051395"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25167"
                           xFract="0.74071919"
                           y3="6.33275"
                           yFract="0.75032583"
                           z3="6.47919"
                           zFract="0.29159271"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31682"
                           xFract="0.74843839"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="6.42191"
                           zFract="0.28901485"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.15232"
                           xFract="0.25501422"
                           y3="4.24328"
                           yFract="0.50275829"
                           z3="8.62258"
                           zFract="0.38805491"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34246"
                           xFract="0.7514763"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="4.24076"
                           zFract="0.19085329"/>
                     <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="0.03401"
                           xFract="0.00402962"
                           y3="2.1095"
                           yFract="0.24994076"
                           z3="6.37678"
                           zFract="0.2869838"/>
                     <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="2.11391"
                           xFract="0.25046327"
                           y3="-0.04335"
                           yFract="-0.00513626"
                           z3="6.23581"
                           zFract="0.28063951"/>
                     <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="0.05219"
                           xFract="0.00618365"
                           y3="0.00322"
                           yFract="0.00038152"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04391"
                           xFract="0.00520261"
                           y3="0.00646"
                           yFract="0.0007654"
                           z3="8.53976"
                           zFract="0.38432763"/>
                     <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"
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                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.34">
                  <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="2.1215"
                           xFract="0.25136256"
                           y3="4.23463"
                           yFract="0.50173341"
                           z3="4.21838"
                           zFract="0.18984608"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01933"
                           xFract="0.00229028"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="8.47763"
                           zFract="0.3815315"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34182"
                           xFract="0.75140047"
                           y3="4.2212"
                           yFract="0.50014218"
                           z3="8.52954"
                           zFract="0.38386769"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02691"
                           xFract="0.00318839"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="4.28849"
                           zFract="0.19300135"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18878"
                           xFract="0.49630095"
                           y3="-0.0261"
                           yFract="-0.00309242"
                           z3="6.42887"
                           zFract="0.28932808"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02679"
                           xFract="0.00317417"
                           y3="2.12474"
                           yFract="0.25174645"
                           z3="4.21007"
                           zFract="0.1894721"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04783"
                           xFract="0.00566706"
                           y3="4.24522"
                           yFract="0.50298815"
                           z3="6.41335"
                           zFract="0.28862961"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04117"
                           xFract="0.00487796"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="8.54906"
                           zFract="0.38474617"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05014"
                           xFract="0.00594076"
                           y3="-0.0168"
                           yFract="-0.00199052"
                           z3="6.40301"
                           zFract="0.28816427"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20805"
                           xFract="0.49858412"
                           y3="2.12859"
                           yFract="0.25220261"
                           z3="4.22841"
                           zFract="0.19029748"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19495"
                           xFract="0.49703199"
                           y3="6.32252"
                           yFract="0.74911374"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19299"
                           xFract="0.49679976"
                           y3="6.34238"
                           yFract="0.75146682"
                           z3="8.78937"
                           zFract="0.39556121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13774"
                           xFract="0.25328673"
                           y3="-0.05468"
                           yFract="-0.00647867"
                           z3="8.72455"
                           zFract="0.39264401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16607"
                           xFract="0.25664336"
                           y3="6.36303"
                           yFract="0.75391351"
                           z3="6.45583"
                           zFract="0.2905414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21993"
                           xFract="0.49999171"
                           y3="4.28244"
                           yFract="0.5073981"
                           z3="6.47199"
                           zFract="0.29126868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12421"
                           xFract="0.25168365"
                           y3="-0.01216"
                           yFract="-0.00144076"
                           z3="4.20313"
                           zFract="0.18915977"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22467"
                           xFract="0.50055332"
                           y3="2.12372"
                           yFract="0.25162559"
                           z3="8.54064"
                           zFract="0.38436724"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15106"
                           xFract="0.25486493"
                           y3="2.10419"
                           yFract="0.24931161"
                           z3="6.44776"
                           zFract="0.29017822"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34652"
                           xFract="0.75195735"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="8.58274"
                           zFract="0.38626193"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="4.24091"
                           yFract="0.50247749"
                           z3="4.23491"
                           zFract="0.19059001"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25458"
                           xFract="0.74106398"
                           y3="6.33481"
                           yFract="0.75056991"
                           z3="6.48184"
                           zFract="0.29171197"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31825"
                           xFract="0.74860782"
                           y3="2.10957"
                           yFract="0.24994905"
                           z3="6.42627"
                           zFract="0.28921107"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.15519"
                           xFract="0.25535427"
                           y3="4.24278"
                           yFract="0.50269905"
                           z3="8.6288"
                           zFract="0.38833483"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34435"
                           xFract="0.75170024"
                           y3="-0.00818"
                           yFract="-0.00096919"
                           z3="4.24012"
                           zFract="0.19082448"/>
                     <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="0.03585"
                           xFract="0.00424763"
                           y3="2.11123"
                           yFract="0.25014573"
                           z3="6.38174"
                           zFract="0.28720702"/>
                     <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="2.11561"
                           xFract="0.25066469"
                           y3="-0.04386"
                           yFract="-0.00519668"
                           z3="6.23767"
                           zFract="0.28072322"/>
                     <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="0.05241"
                           xFract="0.00620972"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="4.21987"
                           zFract="0.18991314"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0483"
                           xFract="0.00572275"
                           y3="0.00606"
                           yFract="0.00071801"
                           z3="8.54418"
                           zFract="0.38452655"/>
                     <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="2.10449"
                           xFract="0.24934716"
                           y3="2.29172"
                           yFract="0.27153081"
                           z3="4.22443"
                           zFract="0.19011836"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09202"
                           xFract="0.24786967"
                           y3="2.17453"
                           yFract="0.25764573"
                           z3="8.5876"
                           zFract="0.38648065"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50044194"
                           y3="2.0282"
                           yFract="0.24030806"
                           z3="6.33179"
                           zFract="0.28495905"/>
                     <atom elementType="O"
                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75299171"
                           y3="-0.02057"
                           yFract="-0.0024372"
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                           zFract="0.28722592"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49505687"
                           y3="0.00831"
                           yFract="0.0009846"
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                           zFract="0.1889784"/>
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                           xFract="0.4997654"
                           y3="0.01536"
                           yFract="0.00181991"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75228436"
                           y3="2.12841"
                           yFract="0.25218128"
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                           zFract="0.19004275"/>
                     <atom elementType="O"
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                           xFract="0.75572749"
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                           yFract="0.25132583"
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                           zFract="0.38537084"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01009479"
                           y3="6.33915"
                           yFract="0.75108412"
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                           zFract="0.28945545"/>
                     <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"
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                           x3="2.16123"
                           xFract="0.25606991"
                           y3="4.30249"
                           yFract="0.5097737"
                           z3="6.35903"
                           zFract="0.28618497"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                           x3="0.08877"
                           xFract="0.01051777"
                           y3="4.21921"
                           yFract="0.4999064"
                           z3="4.32507"
                           zFract="0.19464761"/>
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                           x3="-0.05323"
                           xFract="-0.00630687"
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                           yFract="0.498391"
                           z3="8.50437"
                           zFract="0.38273492"/>
                     <atom elementType="O"
                           id="a68"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.24718602"
                           y3="6.14274"
                           yFract="0.7278128"
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                     <bond atomRefs2="a32 a44" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a67" 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.35">
                  <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>
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                  <atomArray>
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                           x3="2.1226"
                           xFract="0.25149289"
                           y3="4.23446"
                           yFract="0.50171327"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <atom elementType="Ni"
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                           x3="0.01911"
                           xFract="0.00226422"
                           y3="2.11849"
                           yFract="0.25100592"
                           z3="8.48025"
                           zFract="0.38164941"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34105"
                           xFract="0.75130924"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="8.53364"
                           zFract="0.38405221"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02812"
                           xFract="0.00333175"
                           y3="6.31937"
                           yFract="0.74874052"
                           z3="4.28874"
                           zFract="0.1930126"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18969"
                           xFract="0.49640877"
                           y3="-0.02597"
                           yFract="-0.00307701"
                           z3="6.43023"
                           zFract="0.28938929"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02724"
                           xFract="0.00322749"
                           y3="2.12549"
                           yFract="0.25183531"
                           z3="4.2109"
                           zFract="0.18950945"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04886"
                           xFract="0.0057891"
                           y3="4.24502"
                           yFract="0.50296445"
                           z3="6.41511"
                           zFract="0.28870882"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04192"
                           xFract="0.00496682"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="8.55078"
                           zFract="0.38482358"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05081"
                           xFract="0.00602014"
                           y3="-0.0166"
                           yFract="-0.00196682"
                           z3="6.40435"
                           zFract="0.28822457"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20769"
                           xFract="0.49854147"
                           y3="2.12994"
                           yFract="0.25236256"
                           z3="4.22892"
                           zFract="0.19032043"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19497"
                           xFract="0.49703436"
                           y3="6.32181"
                           yFract="0.74902962"
                           z3="4.19885"
                           zFract="0.18896715"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.19441"
                           xFract="0.49696801"
                           y3="6.34185"
                           yFract="0.75140403"
                           z3="8.79401"
                           zFract="0.39577003"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13771"
                           xFract="0.25328318"
                           y3="-0.05459"
                           yFract="-0.00646801"
                           z3="8.72617"
                           zFract="0.39271692"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16631"
                           xFract="0.2566718"
                           y3="6.36373"
                           yFract="0.75399645"
                           z3="6.45731"
                           zFract="0.29060801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22167"
                           xFract="0.50019787"
                           y3="4.28405"
                           yFract="0.50758886"
                           z3="6.47777"
                           zFract="0.2915288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12422"
                           xFract="0.25168483"
                           y3="-0.01242"
                           yFract="-0.00147156"
                           z3="4.2037"
                           zFract="0.18918542"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2253"
                           xFract="0.50062796"
                           y3="2.12482"
                           yFract="0.25175592"
                           z3="8.54552"
                           zFract="0.38458686"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15114"
                           xFract="0.25487441"
                           y3="2.10439"
                           yFract="0.24933531"
                           z3="6.45017"
                           zFract="0.29028668"/>
                     <atom elementType="Zn"
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                           x3="6.34739"
                           xFract="0.75206043"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="8.58511"
                           zFract="0.38636859"/>
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                           xFract="0.7493519"
                           y3="4.2403"
                           yFract="0.50240521"
                           z3="4.23598"
                           zFract="0.19063816"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25593"
                           xFract="0.74122393"
                           y3="6.33567"
                           yFract="0.7506718"
                           z3="6.48317"
                           zFract="0.29177183"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
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                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.37">
                  <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="2.13245"
                           xFract="0.25265995"
                           y3="4.23296"
                           yFract="0.50153555"
                           z3="4.23572"
                           zFract="0.19062646"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01718"
                           xFract="0.00203555"
                           y3="2.11454"
                           yFract="0.25053791"
                           z3="8.50381"
                           zFract="0.38270972"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="8.57052"
                           zFract="0.38571197"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03904"
                           xFract="0.00462559"
                           y3="6.31206"
                           yFract="0.74787441"
                           z3="4.29103"
                           zFract="0.19311566"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19787"
                           xFract="0.49737796"
                           y3="-0.02475"
                           yFract="-0.00293246"
                           z3="6.44248"
                           zFract="0.28994059"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0313"
                           xFract="0.00370853"
                           y3="2.13231"
                           yFract="0.25264336"
                           z3="4.21833"
                           zFract="0.18984383"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05817"
                           xFract="0.00689218"
                           y3="4.24321"
                           yFract="0.50275"
                           z3="6.43091"
                           zFract="0.28941989"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04869"
                           xFract="0.00576896"
                           y3="6.32561"
                           yFract="0.74947986"
                           z3="8.56628"
                           zFract="0.38552115"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05686"
                           xFract="0.00673697"
                           y3="-0.01484"
                           yFract="-0.00175829"
                           z3="6.41639"
                           zFract="0.28876643"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20453"
                           xFract="0.49816706"
                           y3="2.14213"
                           yFract="0.25380687"
                           z3="4.23347"
                           zFract="0.1905252"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19523"
                           xFract="0.49706517"
                           y3="6.31541"
                           yFract="0.74827133"
                           z3="4.2074"
                           zFract="0.18935194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20722"
                           xFract="0.49848578"
                           y3="6.33703"
                           yFract="0.75083294"
                           z3="8.83582"
                           zFract="0.39765167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13745"
                           xFract="0.25325237"
                           y3="-0.05377"
                           yFract="-0.00637085"
                           z3="8.74077"
                           zFract="0.39337399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16844"
                           xFract="0.25692417"
                           y3="6.37011"
                           yFract="0.75475237"
                           z3="6.47065"
                           zFract="0.29120837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23734"
                           xFract="0.5020545"
                           y3="4.29859"
                           yFract="0.50931161"
                           z3="6.52972"
                           zFract="0.29386679"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12429"
                           xFract="0.25169313"
                           y3="-0.01474"
                           yFract="-0.00174645"
                           z3="4.20881"
                           zFract="0.18941539"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23091"
                           xFract="0.50129265"
                           y3="2.13468"
                           yFract="0.25292417"
                           z3="8.58945"
                           zFract="0.38656391"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15184"
                           xFract="0.25495735"
                           y3="2.10618"
                           yFract="0.24954739"
                           z3="6.47181"
                           zFract="0.29126058"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35527"
                           xFract="0.75299408"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="8.60644"
                           zFract="0.38732853"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31626"
                           xFract="0.74837204"
                           y3="4.23486"
                           yFract="0.50176066"
                           z3="4.2457"
                           zFract="0.19107561"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.26803"
                           xFract="0.74265758"
                           y3="6.34335"
                           yFract="0.75158175"
                           z3="6.49514"
                           zFract="0.29231053"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32944"
                           xFract="0.74993365"
                           y3="2.11344"
                           yFract="0.25040758"
                           z3="6.4464"
                           zFract="0.29011701"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.17282"
                           xFract="0.25744313"
                           y3="4.24341"
                           yFract="0.5027737"
                           z3="8.6618"
                           zFract="0.38981998"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34678"
                           xFract="0.75198815"
                           y3="-0.00478"
                           yFract="-0.00056635"
                           z3="4.24622"
                           zFract="0.19109901"/>
                     <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="0.0433"
                           xFract="0.00513033"
                           y3="2.11493"
                           yFract="0.25058412"
                           z3="6.39898"
                           zFract="0.2879829"/>
                     <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="2.12337"
                           xFract="0.25158412"
                           y3="-0.04416"
                           yFract="-0.00523223"
                           z3="6.24342"
                           zFract="0.280982"/>
                     <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"
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                           x3="0.0617"
                           xFract="0.00731043"
                           y3="0.00509"
                           yFract="0.00060308"
                           z3="4.23089"
                           zFract="0.19040909"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.06417"
                           xFract="0.00760308"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="8.55914"
                           zFract="0.38519982"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.11329"
                           xFract="0.25038981"
                           y3="2.29216"
                           yFract="0.27158294"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="O"
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                           x3="2.09843"
                           xFract="0.24862915"
                           y3="2.17326"
                           yFract="0.25749526"
                           z3="8.6090"
                           zFract="0.38744374"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2253"
                           xFract="0.50062796"
                           y3="2.06276"
                           yFract="0.24440284"
                           z3="6.36416"
                           zFract="0.28641584"/>
                     <atom elementType="O"
                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75314455"
                           y3="-0.01563"
                           yFract="-0.0018519"
                           z3="6.39445"
                           zFract="0.28777903"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.18764"
                           xFract="0.49616588"
                           y3="0.00673"
                           yFract="0.00079739"
                           z3="4.21756"
                           zFract="0.18980918"/>
                     <atom elementType="O"
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                           x3="4.21178"
                           xFract="0.49902607"
                           y3="0.01849"
                           yFract="0.00219076"
                           z3="8.58277"
                           zFract="0.38626328"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
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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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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.39">
                  <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="2.12931"
                           xFract="0.25228791"
                           y3="4.23292"
                           yFract="0.50153081"
                           z3="4.22971"
                           zFract="0.19035599"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01915"
                           xFract="0.00226896"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="8.49149"
                           zFract="0.38215527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3369"
                           xFract="0.75081754"
                           y3="4.22033"
                           yFract="0.5000391"
                           z3="8.55266"
                           zFract="0.38490819"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03384"
                           xFract="0.00400948"
                           y3="6.31589"
                           yFract="0.7483282"
                           z3="4.28933"
                           zFract="0.19303915"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19405"
                           xFract="0.49692536"
                           y3="-0.02565"
                           yFract="-0.0030391"
                           z3="6.43672"
                           zFract="0.28968137"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0299"
                           xFract="0.00354265"
                           y3="2.12948"
                           yFract="0.25230806"
                           z3="4.21436"
                           zFract="0.18966517"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05385"
                           xFract="0.00638033"
                           y3="4.24394"
                           yFract="0.50283649"
                           z3="6.42367"
                           zFract="0.28909406"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04621"
                           xFract="0.00547512"
                           y3="6.32561"
                           yFract="0.74947986"
                           z3="8.55932"
                           zFract="0.38520792"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05414"
                           xFract="0.00641469"
                           y3="-0.01522"
                           yFract="-0.00180332"
                           z3="6.41111"
                           zFract="0.2885288"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20559"
                           xFract="0.49829265"
                           y3="2.13637"
                           yFract="0.25312441"
                           z3="4.23099"
                           zFract="0.19041359"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19382"
                           xFract="0.4968981"
                           y3="6.31825"
                           yFract="0.74860782"
                           z3="4.20341"
                           zFract="0.18917237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20116"
                           xFract="0.49776777"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="8.8167"
                           zFract="0.39679118"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.13823"
                           xFract="0.25334479"
                           y3="-0.05421"
                           yFract="-0.00642299"
                           z3="8.73457"
                           zFract="0.39309496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16689"
                           xFract="0.25674052"
                           y3="6.3677"
                           yFract="0.75446682"
                           z3="6.46416"
                           zFract="0.29091629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23074"
                           xFract="0.50127251"
                           y3="4.29086"
                           yFract="0.50839573"
                           z3="6.50248"
                           zFract="0.29264086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12406"
                           xFract="0.25166588"
                           y3="-0.01391"
                           yFract="-0.0016481"
                           z3="4.20635"
                           zFract="0.18930468"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22873"
                           xFract="0.50103436"
                           y3="2.13009"
                           yFract="0.25238033"
                           z3="8.57058"
                           zFract="0.38571467"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15122"
                           xFract="0.25488389"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="6.46081"
                           zFract="0.29076553"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3520"
                           xFract="0.75260664"
                           y3="-0.00026"
                           yFract="-0.00003081"
                           z3="8.59537"
                           zFract="0.38683033"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32016"
                           xFract="0.74883412"
                           y3="4.23739"
                           yFract="0.50206043"
                           z3="4.24107"
                           zFract="0.19086724"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.26306"
                           xFract="0.74206872"
                           y3="6.33922"
                           yFract="0.75109242"
                           z3="6.48936"
                           zFract="0.29205041"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32467"
                           xFract="0.74936848"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="6.4375"
                           zFract="0.28971647"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.16597"
                           xFract="0.25663152"
                           y3="4.24335"
                           yFract="0.50276659"
                           z3="8.64863"
                           zFract="0.38922727"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34459"
                           xFract="0.75172867"
                           y3="-0.0068"
                           yFract="-0.00080569"
                           z3="4.24505"
                           zFract="0.19104635"/>
                     <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="0.03936"
                           xFract="0.00466351"
                           y3="2.11247"
                           yFract="0.25029265"
                           z3="6.39087"
                           zFract="0.28761791"/>
                     <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="2.12052"
                           xFract="0.25124645"
                           y3="-0.04346"
                           yFract="-0.00514929"
                           z3="6.24058"
                           zFract="0.28085419"/>
                     <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="0.0582"
                           xFract="0.00689573"
                           y3="0.00508"
                           yFract="0.0006019"
                           z3="4.22668"
                           zFract="0.19021962"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.05567"
                           xFract="0.00659597"
                           y3="0.00501"
                           yFract="0.0005936"
                           z3="8.55136"
                           zFract="0.38484968"/>
                     <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="2.11004"
                           xFract="0.25000474"
                           y3="2.28993"
                           yFract="0.27131872"
                           z3="4.22951"
                           zFract="0.19034698"/>
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                           id="a50"
                           x3="2.09682"
                           xFract="0.24843839"
                           y3="2.17426"
                           yFract="0.25761374"
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                           zFract="0.38692979"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50056161"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28746985"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" 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.40">
                  <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="2.13397"
                           xFract="0.25284005"
                           y3="4.23066"
                           yFract="0.50126303"
                           z3="4.23396"
                           zFract="0.19054725"/>
                     <atom elementType="Ni"
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                           x3="0.02232"
                           xFract="0.00264455"
                           y3="2.11914"
                           yFract="0.25108294"
                           z3="8.48819"
                           zFract="0.38200675"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33536"
                           xFract="0.75063507"
                           y3="4.22006"
                           yFract="0.50000711"
                           z3="8.55176"
                           zFract="0.38486769"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03383"
                           xFract="0.00400829"
                           y3="6.31696"
                           yFract="0.74845498"
                           z3="4.28748"
                           zFract="0.1929559"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19428"
                           xFract="0.49695261"
                           y3="-0.0266"
                           yFract="-0.00315166"
                           z3="6.43691"
                           zFract="0.28968992"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03148"
                           xFract="0.00372986"
                           y3="2.13075"
                           yFract="0.25245853"
                           z3="4.21307"
                           zFract="0.18960711"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05419"
                           xFract="0.00642062"
                           y3="4.24355"
                           yFract="0.50279028"
                           z3="6.42452"
                           zFract="0.28913231"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04846"
                           xFract="0.00574171"
                           y3="6.32385"
                           yFract="0.74927133"
                           z3="8.5606"
                           zFract="0.38526553"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05464"
                           xFract="0.00647393"
                           y3="-0.01386"
                           yFract="-0.00164218"
                           z3="6.41248"
                           zFract="0.28859046"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20426"
                           xFract="0.49813507"
                           y3="2.13648"
                           yFract="0.25313744"
                           z3="4.23006"
                           zFract="0.19037174"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18997"
                           xFract="0.49644194"
                           y3="6.31762"
                           yFract="0.74853318"
                           z3="4.20367"
                           zFract="0.18918407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20128"
                           xFract="0.49778199"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="8.81906"
                           zFract="0.39689739"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.14019"
                           xFract="0.25357701"
                           y3="-0.05438"
                           yFract="-0.00644313"
                           z3="8.73685"
                           zFract="0.39319757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1653"
                           xFract="0.25655213"
                           y3="6.36958"
                           yFract="0.75468957"
                           z3="6.46375"
                           zFract="0.29089784"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23333"
                           xFract="0.50157938"
                           y3="4.28844"
                           yFract="0.508109"
                           z3="6.49496"
                           zFract="0.29230243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12346"
                           xFract="0.25159479"
                           y3="-0.01473"
                           yFract="-0.00174526"
                           z3="4.20625"
                           zFract="0.18930018"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2302"
                           xFract="0.50120853"
                           y3="2.13041"
                           yFract="0.25241825"
                           z3="8.57672"
                           zFract="0.385991"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15038"
                           xFract="0.25478436"
                           y3="2.10864"
                           yFract="0.24983886"
                           z3="6.45871"
                           zFract="0.29067102"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35345"
                           xFract="0.75277844"
                           y3="-0.00046"
                           yFract="-0.0000545"
                           z3="8.59265"
                           zFract="0.38670792"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32005"
                           xFract="0.74882109"
                           y3="4.23719"
                           yFract="0.50203673"
                           z3="4.24106"
                           zFract="0.19086679"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.26542"
                           xFract="0.74234834"
                           y3="6.33781"
                           yFract="0.75092536"
                           z3="6.48912"
                           zFract="0.2920396"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32475"
                           xFract="0.74937796"
                           y3="2.1149"
                           yFract="0.25058057"
                           z3="6.43669"
                           zFract="0.28968002"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.16809"
                           xFract="0.2568827"
                           y3="4.24396"
                           yFract="0.50283886"
                           z3="8.65157"
                           zFract="0.38935959"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34116"
                           xFract="0.75132227"
                           y3="-0.0085"
                           yFract="-0.00100711"
                           z3="4.24939"
                           zFract="0.19124167"/>
                     <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="0.03713"
                           xFract="0.00439929"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="6.38869"
                           zFract="0.2875198"/>
                     <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="2.12196"
                           xFract="0.25141706"
                           y3="-0.04175"
                           yFract="-0.00494668"
                           z3="6.23947"
                           zFract="0.28080423"/>
                     <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="0.05964"
                           xFract="0.00706635"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="4.22823"
                           zFract="0.19028938"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.42">
                  <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="2.13704"
                           xFract="0.25320379"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="4.23677"
                           zFract="0.19067372"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0244"
                           xFract="0.002891"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="8.48601"
                           zFract="0.38190864"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33434"
                           xFract="0.75051422"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="8.55117"
                           zFract="0.38484113"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03383"
                           xFract="0.00400829"
                           y3="6.31766"
                           yFract="0.74853791"
                           z3="4.28626"
                           zFract="0.19290099"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19443"
                           xFract="0.49697038"
                           y3="-0.02723"
                           yFract="-0.0032263"
                           z3="6.43704"
                           zFract="0.28969577"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03252"
                           xFract="0.00385308"
                           y3="2.13158"
                           yFract="0.25255687"
                           z3="4.21221"
                           zFract="0.18956841"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05442"
                           xFract="0.00644787"
                           y3="4.24329"
                           yFract="0.50275948"
                           z3="6.42508"
                           zFract="0.28915752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04993"
                           xFract="0.00591588"
                           y3="6.32269"
                           yFract="0.74913389"
                           z3="8.56144"
                           zFract="0.38530333"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05497"
                           xFract="0.00651303"
                           y3="-0.01296"
                           yFract="-0.00153555"
                           z3="6.41338"
                           zFract="0.28863096"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20338"
                           xFract="0.49803081"
                           y3="2.13655"
                           yFract="0.25314573"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18743"
                           xFract="0.496141"
                           y3="6.3172"
                           yFract="0.74848341"
                           z3="4.20383"
                           zFract="0.18919127"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20137"
                           xFract="0.49779265"
                           y3="6.33294"
                           yFract="0.75034834"
                           z3="8.82061"
                           zFract="0.39696715"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.14148"
                           xFract="0.25372986"
                           y3="-0.05449"
                           yFract="-0.00645616"
                           z3="8.73836"
                           zFract="0.39326553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16424"
                           xFract="0.25642654"
                           y3="6.37082"
                           yFract="0.75483649"
                           z3="6.46349"
                           zFract="0.29088614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23503"
                           xFract="0.50178081"
                           y3="4.28684"
                           yFract="0.50791943"
                           z3="6.4900"
                           zFract="0.29207921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="-0.01528"
                           yFract="-0.00181043"
                           z3="4.20619"
                           zFract="0.18929748"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="2.13062"
                           yFract="0.25244313"
                           z3="8.58076"
                           zFract="0.38617282"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14982"
                           xFract="0.25471801"
                           y3="2.11028"
                           yFract="0.25003318"
                           z3="6.45733"
                           zFract="0.29060891"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3544"
                           xFract="0.752891"
                           y3="-0.00059"
                           yFract="-0.00006991"
                           z3="8.59086"
                           zFract="0.38662736"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31998"
                           xFract="0.7488128"
                           y3="4.23706"
                           yFract="0.50202133"
                           z3="4.24105"
                           zFract="0.19086634"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.26698"
                           xFract="0.74253318"
                           y3="6.33687"
                           yFract="0.75081398"
                           z3="6.48896"
                           zFract="0.2920324"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32481"
                           xFract="0.74938507"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="6.43615"
                           zFract="0.28965572"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.16948"
                           xFract="0.25704739"
                           y3="4.24437"
                           yFract="0.50288744"
                           z3="8.6535"
                           zFract="0.38944644"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3389"
                           xFract="0.7510545"
                           y3="-0.00963"
                           yFract="-0.001141"
                           z3="4.25225"
                           zFract="0.19137039"/>
                     <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="0.03566"
                           xFract="0.00422512"
                           y3="2.10815"
                           yFract="0.24978081"
                           z3="6.38725"
                           zFract="0.287455"/>
                     <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="2.1229"
                           xFract="0.25152844"
                           y3="-0.04063"
                           yFract="-0.00481398"
                           z3="6.23873"
                           zFract="0.28077093"/>
                     <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="0.06058"
                           xFract="0.00717773"
                           y3="0.01044"
                           yFract="0.00123697"
                           z3="4.22926"
                           zFract="0.19033573"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04719"
                           xFract="0.00559123"
                           y3="0.00575"
                           yFract="0.00068128"
                           z3="8.54455"
                           zFract="0.3845432"/>
                     <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="2.11266"
                           xFract="0.25031517"
                           y3="2.27978"
                           yFract="0.27011611"
                           z3="4.22646"
                           zFract="0.19020972"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10248"
                           xFract="0.249109"
                           y3="2.17651"
                           yFract="0.25788033"
                           z3="8.58637"
                           zFract="0.38642529"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2253"
                           xFract="0.50062796"
                           y3="2.06968"
                           yFract="0.24522275"
                           z3="6.35849"
                           zFract="0.28616067"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75327133"
                           y3="-0.01324"
                           yFract="-0.00156872"
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                           zFract="0.28711161"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49614573"
                           y3="0.0110"
                           yFract="0.00130332"
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                           zFract="0.18981413"/>
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                           xFract="0.49956872"
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                           yFract="0.00249171"
                           z3="8.57466"
                           zFract="0.38589829"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75318957"
                           y3="2.13548"
                           yFract="0.25301896"
                           z3="4.24016"
                           zFract="0.19082628"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.38041"
                           xFract="0.75597275"
                           y3="2.11649"
                           yFract="0.25076896"
                           z3="8.57362"
                           zFract="0.38585149"/>
                     <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"
                           id="a62"
                           x3="0.08786"
                           xFract="0.01040995"
                           y3="6.3360"
                           yFract="0.7507109"
                           z3="6.4405"
                           zFract="0.28985149"/>
                     <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="2.17021"
                           xFract="0.25713389"
                           y3="4.29524"
                           yFract="0.50891469"
                           z3="6.37704"
                           zFract="0.2869955"/>
                     <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="0.08226"
                           xFract="0.00974645"
                           y3="4.22063"
                           yFract="0.50007464"
                           z3="4.34377"
                           zFract="0.1954892"/>
                     <atom elementType="O"
                           id="a67"
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                           xFract="-0.00455806"
                           y3="4.2084"
                           yFract="0.49862559"
                           z3="8.51467"
                           zFract="0.38319847"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a35 a68" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 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.43">
                  <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>
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                           x3="2.13261"
                           xFract="0.25267891"
                           y3="4.23289"
                           yFract="0.50152725"
                           z3="4.23706"
                           zFract="0.19068677"/>
                     <atom elementType="Ni"
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                           x3="0.02536"
                           xFract="0.00300474"
                           y3="2.12149"
                           yFract="0.25136137"
                           z3="8.48318"
                           zFract="0.38178128"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33324"
                           xFract="0.75038389"
                           y3="4.21987"
                           yFract="0.4999846"
                           z3="8.55012"
                           zFract="0.38479388"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03313"
                           xFract="0.00392536"
                           y3="6.31868"
                           yFract="0.74865877"
                           z3="4.28583"
                           zFract="0.19288164"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19503"
                           xFract="0.49704147"
                           y3="-0.02554"
                           yFract="-0.00302607"
                           z3="6.4374"
                           zFract="0.28971197"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0320"
                           xFract="0.00379147"
                           y3="2.13219"
                           yFract="0.25262915"
                           z3="4.21224"
                           zFract="0.18956976"/>
                     <atom elementType="Mg"
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                           x3="0.05376"
                           xFract="0.00636967"
                           y3="4.24256"
                           yFract="0.50267299"
                           z3="6.42496"
                           zFract="0.28915212"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.05013"
                           xFract="0.00593957"
                           y3="6.32238"
                           yFract="0.74909716"
                           z3="8.56164"
                           zFract="0.38531233"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05477"
                           xFract="0.00648934"
                           y3="-0.01231"
                           yFract="-0.00145853"
                           z3="6.41252"
                           zFract="0.28859226"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20534"
                           xFract="0.49826303"
                           y3="2.13526"
                           yFract="0.25299289"
                           z3="4.22939"
                           zFract="0.19034158"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18674"
                           xFract="0.49605924"
                           y3="6.31725"
                           yFract="0.74848934"
                           z3="4.20358"
                           zFract="0.18918002"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20156"
                           xFract="0.49781517"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="8.82177"
                           zFract="0.39701935"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.14144"
                           xFract="0.25372512"
                           y3="-0.05425"
                           yFract="-0.00642773"
                           z3="8.73865"
                           zFract="0.39327858"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16301"
                           xFract="0.25628081"
                           y3="6.36921"
                           yFract="0.75464573"
                           z3="6.46377"
                           zFract="0.29089874"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23388"
                           xFract="0.50164455"
                           y3="4.28325"
                           yFract="0.50749408"
                           z3="6.48374"
                           zFract="0.29179748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="-0.01516"
                           yFract="-0.00179621"
                           z3="4.20595"
                           zFract="0.18928668"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23282"
                           xFract="0.50151896"
                           y3="2.13077"
                           yFract="0.2524609"
                           z3="8.58425"
                           zFract="0.38632988"/>
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                           id="a32"
                           x3="2.14923"
                           xFract="0.2546481"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="6.45591"
                           zFract="0.290545"/>
                     <atom elementType="Zn"
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                           x3="6.35522"
                           xFract="0.75298815"
                           y3="-0.00003"
                           yFract="-0.00000355"
                           z3="8.58817"
                           zFract="0.3865063"/>
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                           xFract="0.74898578"
                           y3="4.23633"
                           yFract="0.50193483"
                           z3="4.24061"
                           zFract="0.19084653"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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.45">
                  <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="2.12568"
                           xFract="0.25185782"
                           y3="4.23503"
                           yFract="0.50178081"
                           z3="4.23527"
                           zFract="0.19060621"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02734"
                           xFract="0.00323934"
                           y3="2.1236"
                           yFract="0.25161137"
                           z3="8.47697"
                           zFract="0.3815018"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33062"
                           xFract="0.75007346"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="8.54789"
                           zFract="0.38469352"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03089"
                           xFract="0.00365995"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="4.28444"
                           zFract="0.19281908"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19577"
                           xFract="0.49712915"
                           y3="-0.0229"
                           yFract="-0.00271327"
                           z3="6.43814"
                           zFract="0.28974527"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03124"
                           xFract="0.00370142"
                           y3="2.13294"
                           yFract="0.25271801"
                           z3="4.2117"
                           zFract="0.18954545"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05189"
                           xFract="0.0061481"
                           y3="4.2414"
                           yFract="0.50253555"
                           z3="6.42503"
                           zFract="0.28915527"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.05016"
                           xFract="0.00594313"
                           y3="6.32211"
                           yFract="0.74906517"
                           z3="8.56199"
                           zFract="0.38532808"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05567"
                           xFract="0.00659597"
                           y3="-0.01095"
                           yFract="-0.00129739"
                           z3="6.40911"
                           zFract="0.28843879"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20937"
                           xFract="0.49874052"
                           y3="2.13334"
                           yFract="0.2527654"
                           z3="4.22815"
                           zFract="0.19028578"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18682"
                           xFract="0.49606872"
                           y3="6.31693"
                           yFract="0.74845142"
                           z3="4.20372"
                           zFract="0.18918632"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20264"
                           xFract="0.49794313"
                           y3="6.32498"
                           yFract="0.74940521"
                           z3="8.82437"
                           zFract="0.39713636"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.14107"
                           xFract="0.25368128"
                           y3="-0.05317"
                           yFract="-0.00629976"
                           z3="8.7381"
                           zFract="0.39325383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.16061"
                           xFract="0.25599645"
                           y3="6.36577"
                           yFract="0.75423815"
                           z3="6.4650"
                           zFract="0.2909541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23044"
                           xFract="0.50123697"
                           y3="4.27374"
                           yFract="0.5063673"
                           z3="6.4666"
                           zFract="0.2910261"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12364"
                           xFract="0.25161611"
                           y3="-0.0141"
                           yFract="-0.00167062"
                           z3="4.2057"
                           zFract="0.18927543"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23688"
                           xFract="0.5020"
                           y3="2.13149"
                           yFract="0.25254621"
                           z3="8.59311"
                           zFract="0.38672862"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1480"
                           xFract="0.25450237"
                           y3="2.11472"
                           yFract="0.25055924"
                           z3="6.45157"
                           zFract="0.29034968"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35699"
                           xFract="0.75319787"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="8.58165"
                           zFract="0.38621287"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32454"
                           xFract="0.74935308"
                           y3="4.23546"
                           yFract="0.50183175"
                           z3="4.23901"
                           zFract="0.19077453"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.27628"
                           xFract="0.74363507"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="6.48937"
                           zFract="0.29205086"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32732"
                           xFract="0.74968246"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="6.43285"
                           zFract="0.2895072"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.17753"
                           xFract="0.25800118"
                           y3="4.24691"
                           yFract="0.50318839"
                           z3="8.65546"
                           zFract="0.38953465"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33766"
                           xFract="0.75090758"
                           y3="-0.01035"
                           yFract="-0.0012263"
                           z3="4.25386"
                           zFract="0.19144284"/>
                     <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="0.03618"
                           xFract="0.00428673"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="6.38098"
                           zFract="0.28717282"/>
                     <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="2.1290"
                           xFract="0.25225118"
                           y3="-0.03855"
                           yFract="-0.00456754"
                           z3="6.23864"
                           zFract="0.28076688"/>
                     <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="0.05846"
                           xFract="0.00692654"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="4.2250"
                           zFract="0.19014401"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0444"
                           xFract="0.00526066"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="8.53578"
                           zFract="0.38414851"/>
                     <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="2.11337"
                           xFract="0.25039929"
                           y3="2.27644"
                           yFract="0.26972038"
                           z3="4.22211"
                           zFract="0.19001395"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10223"
                           xFract="0.24907938"
                           y3="2.16773"
                           yFract="0.25684005"
                           z3="8.5755"
                           zFract="0.38593609"/>
                     <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="4.22519"
                           xFract="0.50061493"
                           y3="2.09764"
                           yFract="0.24853555"
                           z3="6.3579"
                           zFract="0.28613411"/>
                     <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="6.34954"
                           xFract="0.75231517"
                           y3="-0.01591"
                           yFract="-0.00188507"
                           z3="6.37319"
                           zFract="0.28682223"/>
                     <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="4.18885"
                           xFract="0.49630924"
                           y3="0.0110"
                           yFract="0.00130332"
                           z3="4.23283"
                           zFract="0.1904964"/>
                     <atom elementType="O"
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                           x3="4.22217"
                           xFract="0.50025711"
                           y3="0.02273"
                           yFract="0.00269313"
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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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                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" 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.47">
                  <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="2.12819"
                           xFract="0.25215521"
                           y3="4.23353"
                           yFract="0.50160308"
                           z3="4.23062"
                           zFract="0.19039694"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02792"
                           xFract="0.00330806"
                           y3="2.12374"
                           yFract="0.25162796"
                           z3="8.47533"
                           zFract="0.38142799"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32925"
                           xFract="0.74991114"
                           y3="4.22056"
                           yFract="0.50006635"
                           z3="8.54775"
                           zFract="0.38468722"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03001"
                           xFract="0.00355569"
                           y3="6.32276"
                           yFract="0.74914218"
                           z3="4.28325"
                           zFract="0.19276553"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19506"
                           xFract="0.49704502"
                           y3="-0.02571"
                           yFract="-0.00304621"
                           z3="6.43768"
                           zFract="0.28972457"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03054"
                           xFract="0.00361848"
                           y3="2.13234"
                           yFract="0.25264692"
                           z3="4.20969"
                           zFract="0.189455"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05131"
                           xFract="0.00607938"
                           y3="4.2428"
                           yFract="0.50270142"
                           z3="6.42488"
                           zFract="0.28914851"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.04973"
                           xFract="0.00589218"
                           y3="6.32308"
                           yFract="0.74918009"
                           z3="8.56176"
                           zFract="0.38531773"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.05828"
                           xFract="0.00690521"
                           y3="-0.01103"
                           yFract="-0.00130687"
                           z3="6.40492"
                           zFract="0.28825023"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20973"
                           xFract="0.49878318"
                           y3="2.13444"
                           yFract="0.25289573"
                           z3="4.22485"
                           zFract="0.19013726"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18854"
                           xFract="0.49627251"
                           y3="6.31615"
                           yFract="0.748359"
                           z3="4.2056"
                           zFract="0.18927093"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20462"
                           xFract="0.49817773"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="8.82522"
                           zFract="0.39717462"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="2.14087"
                           xFract="0.25365758"
                           y3="-0.05131"
                           yFract="-0.00607938"
                           z3="8.7350"
                           zFract="0.39311431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.15999"
                           xFract="0.25592299"
                           y3="6.36534"
                           yFract="0.7541872"
                           z3="6.46605"
                           zFract="0.29100135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22859"
                           xFract="0.50101777"
                           y3="4.26822"
                           yFract="0.50571327"
                           z3="6.45489"
                           zFract="0.2904991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12517"
                           xFract="0.25179739"
                           y3="-0.01323"
                           yFract="-0.00156754"
                           z3="4.20585"
                           zFract="0.18928218"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23847"
                           xFract="0.50218839"
                           y3="2.13285"
                           yFract="0.25270735"
                           z3="8.59817"
                           zFract="0.38695635"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14788"
                           xFract="0.25448815"
                           y3="2.11486"
                           yFract="0.25057583"
                           z3="6.44862"
                           zFract="0.29021692"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35749"
                           xFract="0.75325711"
                           y3="0.00144"
                           yFract="0.00017062"
                           z3="8.57834"
                           zFract="0.38606391"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32562"
                           xFract="0.74948104"
                           y3="4.23641"
                           yFract="0.50194431"
                           z3="4.23718"
                           zFract="0.19069217"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.27696"
                           xFract="0.74371564"
                           y3="6.33383"
                           yFract="0.75045379"
                           z3="6.4890"
                           zFract="0.2920342"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32898"
                           xFract="0.74987915"
                           y3="2.11545"
                           yFract="0.25064573"
                           z3="6.43192"
                           zFract="0.28946535"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.18165"
                           xFract="0.25848934"
                           y3="4.24783"
                           yFract="0.50329739"
                           z3="8.65428"
                           zFract="0.38948155"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3381"
                           xFract="0.75095972"
                           y3="-0.01123"
                           yFract="-0.00133057"
                           z3="4.2493"
                           zFract="0.19123762"/>
                     <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="0.03577"
                           xFract="0.00423815"
                           y3="2.10889"
                           yFract="0.24986848"
                           z3="6.37571"
                           zFract="0.28693564"/>
                     <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="2.13014"
                           xFract="0.25238626"
                           y3="-0.03883"
                           yFract="-0.00460071"
                           z3="6.23916"
                           zFract="0.28079028"/>
                     <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="0.05567"
                           xFract="0.00659597"
                           y3="0.00962"
                           yFract="0.00113981"
                           z3="4.22378"
                           zFract="0.19008911"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04357"
                           xFract="0.00516232"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="8.5315"
                           zFract="0.3839559"/>
                     <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="2.11154"
                           xFract="0.25018246"
                           y3="2.28078"
                           yFract="0.2702346"
                           z3="4.22119"
                           zFract="0.18997255"/>
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                           id="a50"
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                           xFract="0.2489455"
                           y3="2.16054"
                           yFract="0.25598815"
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                           zFract="0.38580513"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="6.35275"
                           xFract="0.7526955"
                           y3="6.31147"
                           yFract="0.7478045"
                           z3="4.22958"
                           zFract="0.19035014"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.34031"
                           xFract="0.75122156"
                           y3="6.32606"
                           yFract="0.74953318"
                           z3="8.6199"
                           zFract="0.38793429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a76" order="S"/>
                     <bond atomRefs2="a1 a64" order="S"/>
                     <bond atomRefs2="a1 a66" order="S"/>
                     <bond atomRefs2="a1 a69" order="S"/>
                     <bond atomRefs2="a1 a63" order="S"/>
                     <bond atomRefs2="a1 a49" order="S"/>
                     <bond atomRefs2="a2 a67" order="S"/>
                     <bond atomRefs2="a2 a42" order="S"/>
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                     <bond atomRefs2="a3 a45" order="S"/>
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                     <bond atomRefs2="a4 a61" order="S"/>
                     <bond atomRefs2="a4 a65" order="S"/>
                     <bond atomRefs2="a4 a68" order="S"/>
                     <bond atomRefs2="a5 a69" order="S"/>
                     <bond atomRefs2="a5 a68" order="S"/>
                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a5 a71" order="S"/>
                     <bond atomRefs2="a6 a79" order="S"/>
                     <bond atomRefs2="a6 a71" order="S"/>
                     <bond atomRefs2="a6 a78" order="S"/>
                     <bond atomRefs2="a6 a73" order="S"/>
                     <bond atomRefs2="a7 a49" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a63" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a8 a74" order="S"/>
                     <bond atomRefs2="a8 a80" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a60" order="S"/>
                     <bond atomRefs2="a9 a59" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a10 a69" order="S"/>
                     <bond atomRefs2="a11 a56" order="S"/>
                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a11 a57" order="S"/>
                     <bond atomRefs2="a11 a54" order="S"/>
                     <bond atomRefs2="a11 a44" order="S"/>
                     <bond atomRefs2="a12 a49" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a46" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a66" order="S"/>
                     <bond atomRefs2="a13 a67" order="S"/>
                     <bond atomRefs2="a13 a62" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a14 a73" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a75" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a17 a78" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a58" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" 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 0.009 0.000 0.006 0.001 0.002 0.003 0.009 0.009 0.004 0.001 0.002 -0.000 -0.000 0.003 0.003 -0.001 0.001 -0.000 0.002 -0.000 0.011 0.005 0.003 -0.004 -0.002 0.003 0.003 -0.002 0.003 0.004 -0.000 0.009 0.003 0.002 -0.001 -0.000 0.001 0.005 -0.003 0.011 0.006 -0.001 -0.005 0.009 0.006 0.003 0.008 0.005 0.003 0.008 0.003 0.011 0.000 -0.001 -0.005 -0.004 0.007 0.004 0.007 0.011 0.001 0.005 0.004 0.005 0.009 0.007 0.001 0.003 -0.005 -0.001 -0.000 0.010 0.008 0.001 0.002 0.002 0.007 0.008 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.002 0.009 -0.004 0.007 0.009 0.001 0.002 0.007 0.012 0.003 0.002 0.004 0.002 -0.001 0.003 0.002 0.000 0.001 -0.000 0.003 0.001 0.008 0.005 0.002 -0.004 -0.005 0.001 0.001 -0.002 0.004 0.002 -0.003 0.004 0.005 0.006 -0.004 0.002 0.001 0.004 -0.005 0.100 0.094 -0.115 -0.152 0.140 0.041 0.007 0.148 0.031 0.000 0.051 0.040 0.080 -0.006 -0.062 -0.103 -0.070 0.114 0.058 0.053 0.134 -0.007 0.086 0.056 0.094 0.116 0.068 -0.013 -0.027 -0.085 -0.023 -0.016 0.109 0.136 0.021 0.025 0.005 0.079 0.092 -0.019</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.874 1.430 1.055 1.286 -1.309 1.412 1.401 1.329 1.526 1.535 0.001 0.001 0.001 -0.001 0.000 0.001 0.000 0.000 -0.000 0.001 0.102 -0.232 -0.515 -0.422 0.273 0.341 -0.382 -0.530 0.500 -0.498 -0.004 -0.008 -0.005 0.007 0.013 -0.009 0.009 0.002 -0.002 -0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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">0.872 1.448 1.051 1.298 -1.299 1.415 1.406 1.345 1.547 1.542 0.004 0.008 0.002 -0.002 0.006 0.006 -0.000 0.002 -0.000 0.006 0.103 -0.212 -0.505 -0.416 0.265 0.334 -0.377 -0.525 0.496 -0.491 0.002 -0.012 0.007 0.015 0.021 -0.013 0.011 0.003 0.007 -0.017 0.111 0.100 -0.116 -0.157 0.149 0.046 0.009 0.156 0.036 0.003 0.059 0.043 0.092 -0.006 -0.063 -0.108 -0.074 0.120 0.062 0.060 0.144 -0.005 0.091 0.060 0.099 0.125 0.074 -0.012 -0.024 -0.089 -0.024 -0.017 0.119 0.144 0.022 0.027 0.007 0.086 0.100 -0.017</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.246</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.362</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.174</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.782</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.75467909</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.74492533</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.74980221</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4289</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1512257E-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="2.12819"
                        xFract="0.25215521"
                        y3="4.23353"
                        yFract="0.50160308"
                        z3="4.23062"
                        zFract="0.19039694"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.02792"
                        xFract="0.00330806"
                        y3="2.12374"
                        yFract="0.25162796"
                        z3="8.47533"
                        zFract="0.38142799"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.32925"
                        xFract="0.74991114"
                        y3="4.22056"
                        yFract="0.50006635"
                        z3="8.54775"
                        zFract="0.38468722"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.03001"
                        xFract="0.00355569"
                        y3="6.32276"
                        yFract="0.74914218"
                        z3="4.28325"
                        zFract="0.19276553"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.19506"
                        xFract="0.49704502"
                        y3="-0.02571"
                        yFract="-0.00304621"
                        z3="6.43768"
                        zFract="0.28972457"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.03054"
                        xFract="0.00361848"
                        y3="2.13234"
                        yFract="0.25264692"
                        z3="4.20969"
                        zFract="0.189455"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.05131"
                        xFract="0.00607938"
                        y3="4.2428"
                        yFract="0.50270142"
                        z3="6.42488"
                        zFract="0.28914851"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.04973"
                        xFract="0.00589218"
                        y3="6.32308"
                        yFract="0.74918009"
                        z3="8.56176"
                        zFract="0.38531773"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.05828"
                        xFract="0.00690521"
                        y3="-0.01103"
                        yFract="-0.00130687"
                        z3="6.40492"
                        zFract="0.28825023"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.20973"
                        xFract="0.49878318"
                        y3="2.13444"
                        yFract="0.25289573"
                        z3="4.22485"
                        zFract="0.19013726"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.18854"
                        xFract="0.49627251"
                        y3="6.31615"
                        yFract="0.748359"
                        z3="4.2056"
                        zFract="0.18927093"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.20462"
                        xFract="0.49817773"
                        y3="6.32334"
                        yFract="0.7492109"
                        z3="8.82522"
                        zFract="0.39717462"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <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="2.14087"
                        xFract="0.25365758"
                        y3="-0.05131"
                        yFract="-0.00607938"
                        z3="8.7350"
                        zFract="0.39311431"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.15999"
                        xFract="0.25592299"
                        y3="6.36534"
                        yFract="0.7541872"
                        z3="6.46605"
                        zFract="0.29100135"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.22859"
                        xFract="0.50101777"
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   </module>
</module>
