<?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">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) 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>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <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="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a35"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        id="a38"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        zFract="0.09495"/>
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                        y3="6.3300"
                        yFract="0.7500"
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                        yFract="0.2500"
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                        yFract="0.2500"
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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="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a37 a77" order="S"/>
                  <bond atomRefs2="a37 a80" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a38 a68" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
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                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a71" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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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>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <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>
               </parameter>
               <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">
                  <scalar dataType="xsd:double">0.02</scalar>
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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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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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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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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">10 10 10 10 40</array>
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">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="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
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                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
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                     <bond atomRefs2="a27 a43" order="S"/>
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                     <bond atomRefs2="a28 a60" order="S"/>
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                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
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                     <bond atomRefs2="a30 a63" order="S"/>
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                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09835"
                           xFract="0.24861967"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="6.34322"
                           zFract="0.28547345"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34163"
                           xFract="0.75137796"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="6.34201"
                           zFract="0.28541899"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00158"
                           xFract="-0.0001872"
                           y3="2.11391"
                           yFract="0.25046327"
                           z3="8.43724"
                           zFract="0.37971377"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33452"
                           xFract="0.75053555"
                           y3="0.00226"
                           yFract="0.00026777"
                           z3="4.2277"
                           zFract="0.19026553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0016"
                           xFract="-0.00018957"
                           y3="-0.00155"
                           yFract="-0.00018365"
                           z3="6.34578"
                           zFract="0.28558866"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.34189"
                           xFract="0.75140877"
                           y3="2.09504"
                           yFract="0.24822749"
                           z3="6.33465"
                           zFract="0.28508776"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3404"
                           xFract="0.75123223"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="8.43285"
                           zFract="0.3795162"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09962"
                           xFract="0.24877014"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="6.33959"
                           zFract="0.28531008"/>
                     <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="-0.00239"
                           xFract="-0.00028318"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="4.21625"
                           zFract="0.18975023"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33427"
                           xFract="0.75050592"
                           y3="4.2176"
                           yFract="0.49971564"
                           z3="4.21408"
                           zFract="0.18965257"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2236"
                           xFract="0.50042654"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="6.33109"
                           zFract="0.28492754"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01455"
                           xFract="0.00172393"
                           y3="4.21968"
                           yFract="0.49996209"
                           z3="6.34432"
                           zFract="0.28552295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0988"
                           xFract="0.24867299"
                           y3="4.2226"
                           yFract="0.50030806"
                           z3="8.48101"
                           zFract="0.38168362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00332"
                           xFract="0.00039336"
                           y3="2.11008"
                           yFract="0.25000948"
                           z3="4.22701"
                           zFract="0.19023447"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00079"
                           xFract="0.0000936"
                           y3="6.32693"
                           yFract="0.74963626"
                           z3="8.47615"
                           zFract="0.3814649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10557"
                           xFract="0.24947512"
                           y3="0.00445"
                           yFract="0.00052725"
                           z3="4.22253"
                           zFract="0.19003285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34042"
                           xFract="0.7512346"
                           y3="-0.00268"
                           yFract="-0.00031754"
                           z3="8.47767"
                           zFract="0.3815333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10047"
                           xFract="0.24887085"
                           y3="4.21367"
                           yFract="0.49925"
                           z3="4.22939"
                           zFract="0.19034158"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10023"
                           xFract="0.24884242"
                           y3="-0.00263"
                           yFract="-0.00031161"
                           z3="8.4481"
                           zFract="0.38020252"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22094"
                           xFract="0.50011137"
                           y3="6.33489"
                           yFract="0.75057938"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21629"
                           xFract="0.49956043"
                           y3="2.10514"
                           yFract="0.24942417"
                           z3="4.21355"
                           zFract="0.18962871"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21911"
                           xFract="0.49989455"
                           y3="2.11029"
                           yFract="0.25003436"
                           z3="8.45032"
                           zFract="0.38030243"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20937"
                           xFract="0.49874052"
                           y3="4.22094"
                           yFract="0.50011137"
                           z3="6.34534"
                           zFract="0.28556886"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21794"
                           xFract="0.49975592"
                           y3="6.32962"
                           yFract="0.74995498"
                           z3="8.45149"
                           zFract="0.38035509"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00246"
                           xFract="0.00029147"
                           y3="2.10831"
                           yFract="0.24979976"
                           z3="6.34832"
                           zFract="0.28570297"/>
                     <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="2.11721"
                           xFract="0.25085427"
                           y3="-0.00079"
                           yFract="-0.0000936"
                           z3="6.32489"
                           zFract="0.28464851"/>
                     <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="-0.02095"
                           xFract="-0.00248223"
                           y3="-0.00823"
                           yFract="-0.00097512"
                           z3="4.23265"
                           zFract="0.1904883"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00804"
                           xFract="-0.00095261"
                           y3="0.01794"
                           yFract="0.00212559"
                           z3="8.43143"
                           zFract="0.3794523"/>
                     <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="2.10987"
                           xFract="0.2499846"
                           y3="2.10736"
                           yFract="0.2496872"
                           z3="4.20451"
                           zFract="0.18922187"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0907"
                           xFract="0.24771327"
                           y3="2.10889"
                           yFract="0.24986848"
                           z3="8.43452"
                           zFract="0.37959136"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.22606"
                           xFract="0.50071801"
                           y3="2.08954"
                           yFract="0.24757583"
                           z3="6.32082"
                           zFract="0.28446535"/>
                     <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="6.32573"
                           xFract="0.74949408"
                           y3="-0.00351"
                           yFract="-0.00041588"
                           z3="6.26682"
                           zFract="0.2820351"/>
                     <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"
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                           x3="4.24097"
                           xFract="0.5024846"
                           y3="-0.00179"
                           yFract="-0.00021209"
                           z3="4.21878"
                           zFract="0.18986409"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22332"
                           xFract="0.50039336"
                           y3="0.00331"
                           yFract="0.00039218"
                           z3="8.44566"
                           zFract="0.38009271"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32717"
                           xFract="0.74966469"
                           y3="2.11129"
                           yFract="0.25015284"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08691"
                           xFract="0.24726422"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="6.35659"
                           zFract="0.28607516"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.35304"
                           xFract="0.75272986"
                           y3="6.34426"
                           yFract="0.75168957"
                           z3="6.3542"
                           zFract="0.2859676"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00314"
                           xFract="-0.00037204"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="8.43492"
                           zFract="0.37960936"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33896"
                           xFract="0.75106161"
                           y3="0.00448"
                           yFract="0.00053081"
                           z3="4.23545"
                           zFract="0.19061431"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00317"
                           xFract="-0.00037559"
                           y3="-0.00307"
                           yFract="-0.00036374"
                           z3="6.36167"
                           zFract="0.28630378"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35355"
                           xFract="0.75279028"
                           y3="2.08036"
                           yFract="0.24648815"
                           z3="6.33961"
                           zFract="0.28531098"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3506"
                           xFract="0.75244076"
                           y3="4.22754"
                           yFract="0.50089336"
                           z3="8.42623"
                           zFract="0.37921827"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08944"
                           xFract="0.24756398"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="6.34939"
                           zFract="0.28575113"/>
                     <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="-0.00474"
                           xFract="-0.00056161"
                           y3="6.34417"
                           yFract="0.75167891"
                           z3="4.21277"
                           zFract="0.18959361"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33846"
                           xFract="0.75100237"
                           y3="4.21525"
                           yFract="0.4994372"
                           z3="4.20847"
                           zFract="0.18940009"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22712"
                           xFract="0.5008436"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="6.33256"
                           zFract="0.2849937"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02882"
                           xFract="0.00341469"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="6.35878"
                           zFract="0.28617372"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08781"
                           xFract="0.24737085"
                           y3="4.22514"
                           yFract="0.500609"
                           z3="8.52163"
                           zFract="0.3835117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00657"
                           xFract="0.00077844"
                           y3="2.11017"
                           yFract="0.25002014"
                           z3="4.23409"
                           zFract="0.19055311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00157"
                           xFract="0.00018602"
                           y3="6.32392"
                           yFract="0.74927962"
                           z3="8.5120"
                           zFract="0.38307831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10123"
                           xFract="0.2489609"
                           y3="0.00882"
                           yFract="0.00104502"
                           z3="4.22521"
                           zFract="0.19015347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35065"
                           xFract="0.75244668"
                           y3="-0.00531"
                           yFract="-0.00062915"
                           z3="8.51502"
                           zFract="0.38321422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.09112"
                           xFract="0.24776303"
                           y3="4.20746"
                           yFract="0.49851422"
                           z3="4.23881"
                           zFract="0.19076553"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09064"
                           xFract="0.24770616"
                           y3="-0.00521"
                           yFract="-0.0006173"
                           z3="8.45643"
                           zFract="0.38057741"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22185"
                           xFract="0.50021919"
                           y3="6.33968"
                           yFract="0.75114692"
                           z3="4.22729"
                           zFract="0.19024707"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21265"
                           xFract="0.49912915"
                           y3="2.10038"
                           yFract="0.24886019"
                           z3="4.20742"
                           zFract="0.18935284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21824"
                           xFract="0.49979147"
                           y3="2.11057"
                           yFract="0.25006754"
                           z3="8.46083"
                           zFract="0.38077543"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19894"
                           xFract="0.49750474"
                           y3="4.22187"
                           yFract="0.50022156"
                           z3="6.3608"
                           zFract="0.28626463"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21592"
                           xFract="0.49951659"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="8.46315"
                           zFract="0.38087984"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00488"
                           xFract="0.0005782"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="6.3667"
                           zFract="0.28653015"/>
                     <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="2.12429"
                           xFract="0.25169313"
                           y3="-0.00157"
                           yFract="-0.00018602"
                           z3="6.32027"
                           zFract="0.28444059"/>
                     <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="-0.04149"
                           xFract="-0.00491588"
                           y3="-0.0163"
                           yFract="-0.00193128"
                           z3="4.24525"
                           zFract="0.19105536"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01593"
                           xFract="-0.00188744"
                           y3="0.03554"
                           yFract="0.0042109"
                           z3="8.42341"
                           zFract="0.37909136"/>
                     <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="2.10974"
                           xFract="0.24996919"
                           y3="2.10477"
                           yFract="0.24938033"
                           z3="4.1895"
                           zFract="0.18854635"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07177"
                           xFract="0.24547038"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="8.42953"
                           zFract="0.37936679"/>
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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="0.50142299"
                           y3="2.06947"
                           yFract="0.24519787"
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                           zFract="0.28407876"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74899882"
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                           zFract="0.27926373"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a69" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08563"
                           xFract="0.24711256"
                           y3="2.1127"
                           yFract="0.25031991"
                           z3="6.35809"
                           zFract="0.28614266"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.35432"
                           xFract="0.75288152"
                           y3="6.34505"
                           yFract="0.75178318"
                           z3="6.35556"
                           zFract="0.2860288"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00331"
                           xFract="-0.00039218"
                           y3="2.11817"
                           yFract="0.25096801"
                           z3="8.43466"
                           zFract="0.37959766"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33946"
                           xFract="0.75112085"
                           y3="0.00473"
                           yFract="0.00056043"
                           z3="4.23632"
                           zFract="0.19065347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00334"
                           xFract="-0.00039573"
                           y3="-0.00324"
                           yFract="-0.00038389"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35485"
                           xFract="0.75294431"
                           y3="2.07872"
                           yFract="0.24629384"
                           z3="6.34016"
                           zFract="0.28533573"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35174"
                           xFract="0.75257583"
                           y3="4.22796"
                           yFract="0.50094313"
                           z3="8.42549"
                           zFract="0.37918497"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0883"
                           xFract="0.24742891"
                           y3="6.32366"
                           yFract="0.74924882"
                           z3="6.35049"
                           zFract="0.28580063"/>
                     <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="-0.0050"
                           xFract="-0.00059242"
                           y3="6.34495"
                           yFract="0.75177133"
                           z3="4.21238"
                           zFract="0.18957606"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33892"
                           xFract="0.75105687"
                           y3="4.21499"
                           yFract="0.4994064"
                           z3="4.20784"
                           zFract="0.18937174"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22752"
                           xFract="0.500891"
                           y3="-0.00204"
                           yFract="-0.00024171"
                           z3="6.33272"
                           zFract="0.2850009"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03042"
                           xFract="0.00360427"
                           y3="4.21932"
                           yFract="0.49991943"
                           z3="6.36039"
                           zFract="0.28624617"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08658"
                           xFract="0.24722512"
                           y3="4.22543"
                           yFract="0.50064336"
                           z3="8.52617"
                           zFract="0.38371602"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00693"
                           xFract="0.00082109"
                           y3="2.11017"
                           yFract="0.25002014"
                           z3="4.23488"
                           zFract="0.19058866"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00166"
                           xFract="0.00019668"
                           y3="6.32359"
                           yFract="0.74924052"
                           z3="8.51601"
                           zFract="0.38325878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10074"
                           xFract="0.24890284"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="4.22551"
                           zFract="0.19016697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35179"
                           xFract="0.75258175"
                           y3="-0.00561"
                           yFract="-0.00066469"
                           z3="8.51919"
                           zFract="0.38340189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.09008"
                           xFract="0.24763981"
                           y3="4.20677"
                           yFract="0.49843246"
                           z3="4.23986"
                           zFract="0.19081278"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08957"
                           xFract="0.24757938"
                           y3="-0.00549"
                           yFract="-0.00065047"
                           z3="8.45736"
                           zFract="0.38061926"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22196"
                           xFract="0.50023223"
                           y3="6.34021"
                           yFract="0.75120972"
                           z3="4.2277"
                           zFract="0.19026553"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21224"
                           xFract="0.49908057"
                           y3="2.09985"
                           yFract="0.24879739"
                           z3="4.20674"
                           zFract="0.18932223"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21814"
                           xFract="0.49977962"
                           y3="2.1106"
                           yFract="0.25007109"
                           z3="8.4620"
                           zFract="0.38082808"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19778"
                           xFract="0.4973673"
                           y3="4.22197"
                           yFract="0.50023341"
                           z3="6.36253"
                           zFract="0.28634248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2157"
                           xFract="0.49949052"
                           y3="6.3292"
                           yFract="0.74990521"
                           z3="8.46446"
                           zFract="0.38093879"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00515"
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a27 a43" order="S"/>
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                     <bond atomRefs2="a28 a60" order="S"/>
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                     <bond atomRefs2="a29 a61" order="S"/>
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                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08809"
                           xFract="0.24740403"
                           y3="2.10539"
                           yFract="0.24945379"
                           z3="6.3754"
                           zFract="0.28692169"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38119"
                           xFract="0.75606517"
                           y3="6.34111"
                           yFract="0.75131635"
                           z3="6.32901"
                           zFract="0.28483393"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01996"
                           xFract="-0.00236493"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="8.45473"
                           zFract="0.3805009"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33902"
                           xFract="0.75106872"
                           y3="-0.00354"
                           yFract="-0.00041943"
                           z3="4.18652"
                           zFract="0.18841224"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00367"
                           xFract="-0.00043483"
                           y3="-0.03569"
                           yFract="-0.00422867"
                           z3="6.36903"
                           zFract="0.28663501"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.36401"
                           xFract="0.75402962"
                           y3="2.06917"
                           yFract="0.24516232"
                           z3="6.34522"
                           zFract="0.28556346"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.36273"
                           xFract="0.75387796"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="8.39743"
                           zFract="0.37792214"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06053"
                           xFract="0.24413863"
                           y3="6.3306"
                           yFract="0.75007109"
                           z3="6.35378"
                           zFract="0.28594869"/>
                     <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="-0.01506"
                           xFract="-0.00178436"
                           y3="6.34238"
                           yFract="0.75146682"
                           z3="4.17192"
                           zFract="0.18775518"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34615"
                           xFract="0.75191351"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="4.2277"
                           zFract="0.19026553"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22978"
                           xFract="0.50115877"
                           y3="-0.00199"
                           yFract="-0.00023578"
                           z3="6.34514"
                           zFract="0.28555986"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02507"
                           xFract="0.00297038"
                           y3="4.23812"
                           yFract="0.50214692"
                           z3="6.36132"
                           zFract="0.28628803"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.06801"
                           xFract="0.24502488"
                           y3="4.22691"
                           yFract="0.50081872"
                           z3="8.60149"
                           zFract="0.38710576"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00341"
                           xFract="-0.00040403"
                           y3="2.12212"
                           yFract="0.25143602"
                           z3="4.25636"
                           zFract="0.19155536"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00111"
                           xFract="0.00013152"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="8.55933"
                           zFract="0.38520837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09356"
                           xFract="0.24805213"
                           y3="-0.00204"
                           yFract="-0.00024171"
                           z3="4.23667"
                           zFract="0.19066922"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35586"
                           xFract="0.75306398"
                           y3="0.00078"
                           yFract="0.00009242"
                           z3="8.57517"
                           zFract="0.38592124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.07462"
                           xFract="0.24580806"
                           y3="4.21373"
                           yFract="0.49925711"
                           z3="4.19849"
                           zFract="0.18895095"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08176"
                           xFract="0.24665403"
                           y3="-0.00794"
                           yFract="-0.00094076"
                           z3="8.47448"
                           zFract="0.38138974"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22406"
                           xFract="0.50048104"
                           y3="6.33319"
                           yFract="0.75037796"
                           z3="4.23675"
                           zFract="0.19067282"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21796"
                           xFract="0.49975829"
                           y3="2.1061"
                           yFract="0.24953791"
                           z3="4.21027"
                           zFract="0.1894811"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="2.10392"
                           yFract="0.24927962"
                           z3="8.47143"
                           zFract="0.38125248"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19764"
                           xFract="0.49735071"
                           y3="4.21616"
                           yFract="0.49954502"
                           z3="6.38381"
                           zFract="0.28730018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21244"
                           xFract="0.49910427"
                           y3="6.33793"
                           yFract="0.75093957"
                           z3="8.48121"
                           zFract="0.38169262"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02275"
                           xFract="0.0026955"
                           y3="2.09367"
                           yFract="0.24806517"
                           z3="6.38957"
                           zFract="0.28755941"/>
                     <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="2.11671"
                           xFract="0.25079502"
                           y3="0.00595"
                           yFract="0.00070498"
                           z3="6.30066"
                           zFract="0.28355806"/>
                     <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="-0.11437"
                           xFract="-0.01355095"
                           y3="0.02208"
                           yFract="0.00261611"
                           z3="4.25269"
                           zFract="0.19139019"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01892"
                           xFract="-0.00224171"
                           y3="0.07462"
                           yFract="0.00884123"
                           z3="8.42474"
                           zFract="0.37915122"/>
                     <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="2.08971"
                           xFract="0.24759597"
                           y3="2.08254"
                           yFract="0.24674645"
                           z3="4.15356"
                           zFract="0.18692889"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03009"
                           xFract="0.24053199"
                           y3="2.10418"
                           yFract="0.24931043"
                           z3="8.4273"
                           zFract="0.37926643"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.22684"
                           xFract="0.50081043"
                           y3="2.07693"
                           yFract="0.24608175"
                           z3="6.31785"
                           zFract="0.28433168"/>
                     <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="6.33431"
                           xFract="0.75051066"
                           y3="-0.02224"
                           yFract="-0.00263507"
                           z3="6.13827"
                           zFract="0.27624977"/>
                     <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"
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                           x3="4.3366"
                           xFract="0.51381517"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="4.19883"
                           zFract="0.18896625"/>
                     <atom elementType="O"
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                           x3="4.23187"
                           xFract="0.5014064"
                           y3="0.02239"
                           yFract="0.00265284"
                           z3="8.47744"
                           zFract="0.38152295"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.35083"
                           xFract="0.75246801"
                           y3="2.11383"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08533"
                           xFract="0.24707701"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="6.37654"
                           zFract="0.286973"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36721"
                           xFract="0.75440877"
                           y3="6.34911"
                           yFract="0.75226422"
                           z3="6.32951"
                           zFract="0.28485644"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01603"
                           xFract="-0.00189929"
                           y3="2.11744"
                           yFract="0.25088152"
                           z3="8.47065"
                           zFract="0.38121737"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33427"
                           xFract="0.75050592"
                           y3="0.00196"
                           yFract="0.00023223"
                           z3="4.17159"
                           zFract="0.18774032"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00908"
                           xFract="-0.00107583"
                           y3="-0.03031"
                           yFract="-0.00359123"
                           z3="6.36741"
                           zFract="0.28656211"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.37499"
                           xFract="0.75533057"
                           y3="2.05181"
                           yFract="0.24310545"
                           z3="6.3413"
                           zFract="0.28538704"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35665"
                           xFract="0.75315758"
                           y3="4.23244"
                           yFract="0.50147393"
                           z3="8.40601"
                           zFract="0.37830828"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06372"
                           xFract="0.24451659"
                           y3="6.32406"
                           yFract="0.74929621"
                           z3="6.35933"
                           zFract="0.28619847"/>
                     <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="-0.02118"
                           xFract="-0.00250948"
                           y3="6.34963"
                           yFract="0.75232583"
                           z3="4.17704"
                           zFract="0.1879856"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32963"
                           xFract="0.74995616"
                           y3="4.21598"
                           yFract="0.4995237"
                           z3="4.22726"
                           zFract="0.19024572"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24156"
                           xFract="0.5025545"
                           y3="-0.01165"
                           yFract="-0.00138033"
                           z3="6.34612"
                           zFract="0.28560396"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04062"
                           xFract="0.0048128"
                           y3="4.23237"
                           yFract="0.50146564"
                           z3="6.36572"
                           zFract="0.28648605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0621"
                           xFract="0.24432464"
                           y3="4.22507"
                           yFract="0.50060071"
                           z3="8.63843"
                           zFract="0.38876823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00682"
                           xFract="-0.00080806"
                           y3="2.11788"
                           yFract="0.25093365"
                           z3="4.26825"
                           zFract="0.19209046"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00312"
                           xFract="-0.00036967"
                           y3="6.32141"
                           yFract="0.74898223"
                           z3="8.58848"
                           zFract="0.38652025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09214"
                           xFract="0.24788389"
                           y3="0.00391"
                           yFract="0.00046327"
                           z3="4.23047"
                           zFract="0.19039019"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36351"
                           xFract="0.75397038"
                           y3="-0.00076"
                           yFract="-0.00009005"
                           z3="8.59595"
                           zFract="0.38685644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.07949"
                           xFract="0.24638507"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="4.20042"
                           zFract="0.1890378"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07357"
                           xFract="0.24568365"
                           y3="-0.00139"
                           yFract="-0.00016469"
                           z3="8.48902"
                           zFract="0.3820441"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22265"
                           xFract="0.50031398"
                           y3="6.32691"
                           yFract="0.74963389"
                           z3="4.24717"
                           zFract="0.19114176"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2190"
                           xFract="0.49988152"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22324"
                           xFract="0.50038389"
                           y3="2.11343"
                           yFract="0.2504064"
                           z3="8.48331"
                           zFract="0.38178713"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18359"
                           xFract="0.49568602"
                           y3="4.21978"
                           yFract="0.49997393"
                           z3="6.4061"
                           zFract="0.28830333"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21902"
                           xFract="0.49988389"
                           y3="6.33288"
                           yFract="0.75034123"
                           z3="8.48524"
                           zFract="0.38187399"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02402"
                           xFract="0.00284597"
                           y3="2.0975"
                           yFract="0.24851896"
                           z3="6.39217"
                           zFract="0.28767642"/>
                     <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="2.11915"
                           xFract="0.25108412"
                           y3="-0.00046"
                           yFract="-0.0000545"
                           z3="6.2945"
                           zFract="0.28328083"/>
                     <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="-0.16984"
                           xFract="-0.02012322"
                           y3="0.02908"
                           yFract="0.0034455"
                           z3="4.24025"
                           zFract="0.19083033"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02175"
                           xFract="-0.00257701"
                           y3="0.09878"
                           yFract="0.01170379"
                           z3="8.43811"
                           zFract="0.37975293"/>
                     <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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                           xFract="0.24658412"
                           y3="2.05759"
                           yFract="0.24379028"
                           z3="4.13537"
                           zFract="0.18611026"/>
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                           xFract="0.23862441"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a69" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a39 a45" 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.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>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08701"
                           xFract="0.24727607"
                           y3="2.11283"
                           yFract="0.25033531"
                           z3="6.38089"
                           zFract="0.28716877"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37252"
                           xFract="0.75503791"
                           y3="6.34234"
                           yFract="0.75146209"
                           z3="6.33402"
                           zFract="0.28505941"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01615"
                           xFract="-0.00191351"
                           y3="2.11788"
                           yFract="0.25093365"
                           z3="8.47686"
                           zFract="0.38149685"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3376"
                           xFract="0.75090047"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="4.18037"
                           zFract="0.18813546"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00768"
                           xFract="-0.00090995"
                           y3="-0.0269"
                           yFract="-0.0031872"
                           z3="6.36707"
                           zFract="0.2865468"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.37482"
                           xFract="0.75531043"
                           y3="2.05492"
                           yFract="0.24347393"
                           z3="6.34396"
                           zFract="0.28550675"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35949"
                           xFract="0.75349408"
                           y3="4.22905"
                           yFract="0.50107227"
                           z3="8.41141"
                           zFract="0.37855131"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06446"
                           xFract="0.24460427"
                           y3="6.32464"
                           yFract="0.74936493"
                           z3="6.3667"
                           zFract="0.28653015"/>
                     <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="-0.02174"
                           xFract="-0.00257583"
                           y3="6.35016"
                           yFract="0.75238863"
                           z3="4.19066"
                           zFract="0.18859856"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33206"
                           xFract="0.75024408"
                           y3="4.2143"
                           yFract="0.49932464"
                           z3="4.22724"
                           zFract="0.19024482"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2416"
                           xFract="0.50255924"
                           y3="-0.00825"
                           yFract="-0.00097749"
                           z3="6.34975"
                           zFract="0.28576733"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03995"
                           xFract="0.00473341"
                           y3="4.22816"
                           yFract="0.50096682"
                           z3="6.37072"
                           zFract="0.28671107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.05972"
                           xFract="0.24404265"
                           y3="4.22432"
                           yFract="0.50051185"
                           z3="8.64859"
                           zFract="0.38922547"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00541"
                           xFract="-0.000641"
                           y3="2.11717"
                           yFract="0.25084953"
                           z3="4.26466"
                           zFract="0.19192889"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="6.32328"
                           yFract="0.74920379"
                           z3="8.59412"
                           zFract="0.38677408"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09238"
                           xFract="0.24791232"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="4.2290"
                           zFract="0.19032403"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36313"
                           xFract="0.75392536"
                           y3="-0.00084"
                           yFract="-0.00009953"
                           z3="8.59991"
                           zFract="0.38703465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08317"
                           xFract="0.24682109"
                           y3="4.2078"
                           yFract="0.4985545"
                           z3="4.20351"
                           zFract="0.18917687"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07407"
                           xFract="0.24574289"
                           y3="-0.0002"
                           yFract="-0.0000237"
                           z3="8.49319"
                           zFract="0.38223177"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2206"
                           xFract="0.50007109"
                           y3="6.32712"
                           yFract="0.74965877"
                           z3="4.24738"
                           zFract="0.19115122"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21636"
                           xFract="0.49956872"
                           y3="2.11201"
                           yFract="0.25023815"
                           z3="4.21882"
                           zFract="0.18986589"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22351"
                           xFract="0.50041588"
                           y3="2.11248"
                           yFract="0.25029384"
                           z3="8.48803"
                           zFract="0.38199955"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18405"
                           xFract="0.49574052"
                           y3="4.21373"
                           yFract="0.49925711"
                           z3="6.4166"
                           zFract="0.28877588"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21887"
                           xFract="0.49986611"
                           y3="6.3347"
                           yFract="0.75055687"
                           z3="8.49185"
                           zFract="0.38217147"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02417"
                           xFract="0.00286374"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="6.3879"
                           zFract="0.28748425"/>
                     <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="2.1238"
                           xFract="0.25163507"
                           y3="0.00028"
                           yFract="0.00003318"
                           z3="6.29221"
                           zFract="0.28317777"/>
                     <atom elementType="O"
                           id="a45"
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                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
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                     <bond atomRefs2="a20 a64" order="S"/>
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                     <bond atomRefs2="a21 a51" order="S"/>
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
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                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08777"
                           xFract="0.24736611"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="6.38286"
                           zFract="0.28725743"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37492"
                           xFract="0.75532227"
                           y3="6.33928"
                           yFract="0.75109953"
                           z3="6.33605"
                           zFract="0.28515077"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0162"
                           xFract="-0.00191943"
                           y3="2.11808"
                           yFract="0.25095735"
                           z3="8.47966"
                           zFract="0.38162286"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="0.00273"
                           yFract="0.00032346"
                           z3="4.18433"
                           zFract="0.18831368"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00705"
                           xFract="-0.00083531"
                           y3="-0.02536"
                           yFract="-0.00300474"
                           z3="6.36692"
                           zFract="0.28654005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.37475"
                           xFract="0.75530213"
                           y3="2.05632"
                           yFract="0.24363981"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.36077"
                           xFract="0.75364573"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="8.41385"
                           zFract="0.37866112"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06479"
                           xFract="0.24464336"
                           y3="6.3249"
                           yFract="0.74939573"
                           z3="6.37003"
                           zFract="0.28668002"/>
                     <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="-0.02198"
                           xFract="-0.00260427"
                           y3="6.35039"
                           yFract="0.75241588"
                           z3="4.19681"
                           zFract="0.18887534"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33316"
                           xFract="0.75037441"
                           y3="4.21354"
                           yFract="0.4992346"
                           z3="4.22723"
                           zFract="0.19024437"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24162"
                           xFract="0.50256161"
                           y3="-0.00671"
                           yFract="-0.00079502"
                           z3="6.35138"
                           zFract="0.28584068"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03964"
                           xFract="0.00469668"
                           y3="4.22625"
                           yFract="0.50074052"
                           z3="6.37298"
                           zFract="0.28681278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.05864"
                           xFract="0.24391469"
                           y3="4.22398"
                           yFract="0.50047156"
                           z3="8.65318"
                           zFract="0.38943204"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00477"
                           xFract="-0.00056517"
                           y3="2.11684"
                           yFract="0.25081043"
                           z3="4.26303"
                           zFract="0.19185554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00209"
                           xFract="-0.00024763"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="8.59666"
                           zFract="0.38688839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0925"
                           xFract="0.24792654"
                           y3="0.00598"
                           yFract="0.00070853"
                           z3="4.22834"
                           zFract="0.19029433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36295"
                           xFract="0.75390403"
                           y3="-0.00087"
                           yFract="-0.00010308"
                           z3="8.6017"
                           zFract="0.38711521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08483"
                           xFract="0.24701777"
                           y3="4.20635"
                           yFract="0.4983827"
                           z3="4.2049"
                           zFract="0.18923942"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0743"
                           xFract="0.24577014"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="8.49507"
                           zFract="0.38231638"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21968"
                           xFract="0.49996209"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="4.24747"
                           zFract="0.19115527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21516"
                           xFract="0.49942654"
                           y3="2.11176"
                           yFract="0.25020853"
                           z3="4.22086"
                           zFract="0.1899577"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22363"
                           xFract="0.50043009"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="8.49016"
                           zFract="0.38209541"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18426"
                           xFract="0.4957654"
                           y3="4.21099"
                           yFract="0.49893246"
                           z3="6.42134"
                           zFract="0.2889892"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2188"
                           xFract="0.49985782"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="8.49484"
                           zFract="0.38230603"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02424"
                           xFract="0.00287204"
                           y3="2.10128"
                           yFract="0.24896682"
                           z3="6.38597"
                           zFract="0.28739739"/>
                     <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="2.1259"
                           xFract="0.25188389"
                           y3="0.00062"
                           yFract="0.00007346"
                           z3="6.29118"
                           zFract="0.28313141"/>
                     <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="-0.18872"
                           xFract="-0.02236019"
                           y3="0.01681"
                           yFract="0.00199171"
                           z3="4.22794"
                           zFract="0.19027633"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01968"
                           xFract="-0.00233175"
                           y3="0.10896"
                           yFract="0.01290995"
                           z3="8.44566"
                           zFract="0.38009271"/>
                     <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="2.0864"
                           xFract="0.24720379"
                           y3="2.03564"
                           yFract="0.24118957"
                           z3="4.13488"
                           zFract="0.18608821"/>
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                           xFract="0.23887796"
                           y3="2.10183"
                           yFract="0.24903199"
                           z3="8.45764"
                           zFract="0.38063186"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5012654"
                           y3="2.07515"
                           yFract="0.24587085"
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                           zFract="0.28491404"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74997275"
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                           yFract="-0.00310664"
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                           zFract="0.27594194"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52237322"
                           y3="-0.00752"
                           yFract="-0.000891"
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                           zFract="0.18878803"/>
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                           xFract="0.50139218"
                           y3="0.03399"
                           yFract="0.00402725"
                           z3="8.49179"
                           zFract="0.38216877"/>
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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="0.75183768"
                           y3="2.13648"
                           yFract="0.25313744"
                           z3="4.23449"
                           zFract="0.19057111"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.40134"
                           xFract="0.75845261"
                           y3="2.10036"
                           yFract="0.24885782"
                           z3="8.44178"
                           zFract="0.37991809"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00065"
                           xFract="0.00007701"
                           y3="6.31347"
                           yFract="0.74804147"
                           z3="6.21963"
                           zFract="0.27991134"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11346"
                           xFract="0.25040995"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="6.22683"
                           zFract="0.28023537"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" 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>
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               <molecule id="calculation.position.14">
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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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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2474455"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="6.39098"
                           zFract="0.28762286"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33662"
                           yFract="0.75078436"
                           z3="6.34042"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="2.11711"
                           yFract="0.25084242"
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                           zFract="0.38175878"/>
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                           zFract="0.28662601"/>
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                           xFract="0.75502725"
                           y3="2.06052"
                           yFract="0.24413744"
                           z3="6.34729"
                           zFract="0.28565662"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75388863"
                           y3="4.22546"
                           yFract="0.50064692"
                           z3="8.42141"
                           zFract="0.37900135"/>
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                           xFract="0.24500592"
                           y3="6.32564"
                           yFract="0.74948341"
                           z3="6.37679"
                           zFract="0.28698425"/>
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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="-0.02094"
                           xFract="-0.00248104"
                           y3="6.34702"
                           yFract="0.75201659"
                           z3="4.19369"
                           zFract="0.18873492"/>
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                           xFract="0.75046445"
                           y3="4.21394"
                           yFract="0.49928199"
                           z3="4.22755"
                           zFract="0.19025878"/>
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                           x3="4.23994"
                           xFract="0.50236256"
                           y3="-0.0086"
                           yFract="-0.00101896"
                           z3="6.35429"
                           zFract="0.28597165"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04006"
                           xFract="0.00474645"
                           y3="4.22412"
                           yFract="0.50048815"
                           z3="6.37652"
                           zFract="0.2869721"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50052251"
                           z3="8.65835"
                           zFract="0.38966472"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="-0.00048815"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="4.25903"
                           zFract="0.19167552"/>
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                           y3="6.32694"
                           yFract="0.74963744"
                           z3="8.5980"
                           zFract="0.38694869"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.24813152"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.22871"
                           zFract="0.19031098"/>
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                           xFract="0.75373223"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="8.60074"
                           zFract="0.38707201"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.0858"
                           xFract="0.2471327"
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                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08858"
                           xFract="0.24746209"
                           y3="2.11072"
                           yFract="0.25008531"
                           z3="6.39268"
                           zFract="0.28769937"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37189"
                           xFract="0.75496327"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0148"
                           xFract="-0.00175355"
                           y3="2.1169"
                           yFract="0.25081754"
                           z3="8.48331"
                           zFract="0.38178713"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3246"
                           xFract="0.74936019"
                           y3="-0.00235"
                           yFract="-0.00027844"
                           z3="4.18534"
                           zFract="0.18835914"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00518"
                           xFract="-0.00061374"
                           y3="-0.02235"
                           yFract="-0.0026481"
                           z3="6.36923"
                           zFract="0.28664401"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.37194"
                           xFract="0.75496919"
                           y3="2.06141"
                           yFract="0.24424289"
                           z3="6.34774"
                           zFract="0.28567687"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.36326"
                           xFract="0.75394076"
                           y3="4.22502"
                           yFract="0.50059479"
                           z3="8.4230"
                           zFract="0.37907291"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06849"
                           xFract="0.24508175"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="6.37821"
                           zFract="0.28704815"/>
                     <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="-0.02072"
                           xFract="-0.00245498"
                           y3="6.34631"
                           yFract="0.75193246"
                           z3="4.19304"
                           zFract="0.18870567"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33408"
                           xFract="0.75048341"
                           y3="4.21402"
                           yFract="0.49929147"
                           z3="4.22762"
                           zFract="0.19026193"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23959"
                           xFract="0.50232109"
                           y3="-0.00899"
                           yFract="-0.00106517"
                           z3="6.3549"
                           zFract="0.2859991"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04014"
                           xFract="0.00475592"
                           y3="4.22368"
                           yFract="0.50043602"
                           z3="6.37726"
                           zFract="0.2870054"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.05909"
                           xFract="0.24396801"
                           y3="4.22449"
                           yFract="0.50053199"
                           z3="8.65944"
                           zFract="0.38971377"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.00399"
                           xFract="-0.00047275"
                           y3="2.11561"
                           yFract="0.25066469"
                           z3="4.25819"
                           zFract="0.19163771"/>
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                           x3="-0.0011"
                           xFract="-0.00013033"
                           y3="6.32753"
                           yFract="0.74970735"
                           z3="8.59828"
                           zFract="0.3869613"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.0946"
                           xFract="0.24817536"
                           y3="0.00038"
                           yFract="0.00004502"
                           z3="4.22879"
                           zFract="0.19031458"/>
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                           id="a28"
                           x3="6.3612"
                           xFract="0.75369668"
                           y3="-0.00209"
                           yFract="-0.00024763"
                           z3="8.60054"
                           zFract="0.38706301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.0860"
                           xFract="0.2471564"
                           y3="4.20466"
                           yFract="0.49818246"
                           z3="4.20981"
                           zFract="0.1894604"/>
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                           id="a32"
                           x3="2.07686"
                           xFract="0.24607346"
                           y3="0.00054"
                           yFract="0.00006398"
                           z3="8.49909"
                           zFract="0.3824973"/>
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                           x3="4.21806"
                           xFract="0.49977014"
                           y3="6.32957"
                           yFract="0.74994905"
                           z3="4.25306"
                           zFract="0.19140684"/>
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                           x3="4.21364"
                           xFract="0.49924645"
                           y3="2.10658"
                           yFract="0.24959479"
                           z3="4.22288"
                           zFract="0.1900486"/>
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                           xFract="0.50033768"
                           y3="2.10859"
                           yFract="0.24983294"
                           z3="8.49713"
                           zFract="0.38240909"/>
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                           xFract="0.49578436"
                           y3="4.21025"
                           yFract="0.49884479"
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                           zFract="0.28935554"/>
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                           xFract="0.49964455"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="8.50043"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08906"
                           xFract="0.24751896"
                           y3="2.1110"
                           yFract="0.25011848"
                           z3="6.4001"
                           zFract="0.2880333"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37099"
                           xFract="0.75485664"
                           y3="6.33655"
                           yFract="0.75077607"
                           z3="6.34747"
                           zFract="0.28566472"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01411"
                           xFract="-0.0016718"
                           y3="2.11637"
                           yFract="0.25075474"
                           z3="8.48523"
                           zFract="0.38187354"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33576"
                           xFract="0.75068246"
                           y3="-0.00568"
                           yFract="-0.00067299"
                           z3="4.19127"
                           zFract="0.18862601"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="-0.02184"
                           yFract="-0.00258768"
                           z3="6.36985"
                           zFract="0.28667192"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.36975"
                           xFract="0.75470972"
                           y3="2.06352"
                           yFract="0.24449289"
                           z3="6.35013"
                           zFract="0.28578443"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.36345"
                           xFract="0.75396327"
                           y3="4.22457"
                           yFract="0.50054147"
                           z3="8.43279"
                           zFract="0.3795135"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06865"
                           xFract="0.24510071"
                           y3="6.32608"
                           yFract="0.74953555"
                           z3="6.38525"
                           zFract="0.28736499"/>
                     <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="-0.02049"
                           xFract="-0.00242773"
                           y3="6.34497"
                           yFract="0.7517737"
                           z3="4.19266"
                           zFract="0.18868857"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33166"
                           xFract="0.75019668"
                           y3="4.21405"
                           yFract="0.49929502"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2396"
                           xFract="0.50232227"
                           y3="-0.00978"
                           yFract="-0.00115877"
                           z3="6.35923"
                           zFract="0.28619397"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04059"
                           xFract="0.00480924"
                           y3="4.22386"
                           yFract="0.50045735"
                           z3="6.38183"
                           zFract="0.28721107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.05978"
                           xFract="0.24404976"
                           y3="4.22529"
                           yFract="0.50062678"
                           z3="8.66452"
                           zFract="0.38994239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0045"
                           xFract="-0.00053318"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="4.25625"
                           zFract="0.19155041"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0016"
                           xFract="-0.00018957"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="8.59884"
                           zFract="0.3869865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09482"
                           xFract="0.24820142"
                           y3="-0.00264"
                           yFract="-0.0003128"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36147"
                           xFract="0.75372867"
                           y3="-0.00353"
                           yFract="-0.00041825"
                           z3="8.59803"
                           zFract="0.38695005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.0868"
                           xFract="0.24725118"
                           y3="4.20207"
                           yFract="0.49787559"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0784"
                           xFract="0.24625592"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="8.50361"
                           zFract="0.38270072"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21679"
                           xFract="0.49961967"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="4.25729"
                           zFract="0.19159721"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21239"
                           xFract="0.49909834"
                           y3="2.10459"
                           yFract="0.249359"
                           z3="4.22487"
                           zFract="0.19013816"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22267"
                           xFract="0.50031635"
                           y3="2.10724"
                           yFract="0.24967299"
                           z3="8.50334"
                           zFract="0.38268857"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1844"
                           xFract="0.49578199"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="6.43631"
                           zFract="0.28966292"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21669"
                           xFract="0.49960782"
                           y3="6.34005"
                           yFract="0.75119076"
                           z3="8.50708"
                           zFract="0.38285689"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02451"
                           xFract="0.00290403"
                           y3="2.09745"
                           yFract="0.24851303"
                           z3="6.37469"
                           zFract="0.28688974"/>
                     <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="2.12177"
                           xFract="0.25139455"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="6.29535"
                           zFract="0.28331908"/>
                     <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="-0.17999"
                           xFract="-0.02132583"
                           y3="0.00686"
                           yFract="0.0008128"
                           z3="4.23162"
                           zFract="0.19044194"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01182"
                           xFract="-0.00140047"
                           y3="0.11638"
                           yFract="0.0137891"
                           z3="8.44711"
                           zFract="0.38015797"/>
                     <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="2.09834"
                           xFract="0.24861848"
                           y3="2.01287"
                           yFract="0.23849171"
                           z3="4.14692"
                           zFract="0.18663006"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.02293"
                           xFract="0.23968365"
                           y3="2.10367"
                           yFract="0.24925"
                           z3="8.47204"
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0891"
                           xFract="0.2475237"
                           y3="2.11177"
                           yFract="0.25020972"
                           z3="6.40305"
                           zFract="0.28816607"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37146"
                           xFract="0.75491232"
                           y3="6.33747"
                           yFract="0.75088507"
                           z3="6.35379"
                           zFract="0.28594914"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01431"
                           xFract="-0.0016955"
                           y3="2.11674"
                           yFract="0.25079858"
                           z3="8.48595"
                           zFract="0.38190594"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33391"
                           xFract="0.75046327"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="4.19604"
                           zFract="0.18884068"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00508"
                           xFract="-0.0006019"
                           y3="-0.02238"
                           yFract="-0.00265166"
                           z3="6.37156"
                           zFract="0.28674887"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.36906"
                           xFract="0.75462796"
                           y3="2.06329"
                           yFract="0.24446564"
                           z3="6.35282"
                           zFract="0.28590549"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3623"
                           xFract="0.75382701"
                           y3="4.22515"
                           yFract="0.50061019"
                           z3="8.43976"
                           zFract="0.37982718"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0668"
                           xFract="0.24488152"
                           y3="6.3264"
                           yFract="0.74957346"
                           z3="6.39034"
                           zFract="0.28759406"/>
                     <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="-0.02081"
                           xFract="-0.00246564"
                           y3="6.3441"
                           yFract="0.75167062"
                           z3="4.19819"
                           zFract="0.18893744"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32938"
                           xFract="0.74992654"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="4.23385"
                           zFract="0.1905423"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24044"
                           xFract="0.5024218"
                           y3="-0.0090"
                           yFract="-0.00106635"
                           z3="6.36166"
                           zFract="0.28630333"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03963"
                           xFract="0.0046955"
                           y3="4.22526"
                           yFract="0.50062322"
                           z3="6.38548"
                           zFract="0.28737534"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.05987"
                           xFract="0.24406043"
                           y3="4.2260"
                           yFract="0.5007109"
                           z3="8.6686"
                           zFract="0.39012601"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00473"
                           xFract="-0.00056043"
                           y3="2.11054"
                           yFract="0.25006398"
                           z3="4.25789"
                           zFract="0.19162421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00267"
                           xFract="-0.00031635"
                           y3="6.3315"
                           yFract="0.75017773"
                           z3="8.59995"
                           zFract="0.38703645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09488"
                           xFract="0.24820853"
                           y3="-0.00257"
                           yFract="-0.0003045"
                           z3="4.2329"
                           zFract="0.19049955"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36347"
                           xFract="0.75396564"
                           y3="-0.0046"
                           yFract="-0.00054502"
                           z3="8.59684"
                           zFract="0.38689649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08637"
                           xFract="0.24720024"
                           y3="4.19881"
                           yFract="0.49748934"
                           z3="4.22025"
                           zFract="0.18993024"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07844"
                           xFract="0.24626066"
                           y3="0.00035"
                           yFract="0.00004147"
                           z3="8.50764"
                           zFract="0.38288209"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21668"
                           xFract="0.49960664"
                           y3="6.32725"
                           yFract="0.74967417"
                           z3="4.25962"
                           zFract="0.19170207"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="2.10381"
                           yFract="0.24926659"
                           z3="4.22733"
                           zFract="0.19024887"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2233"
                           xFract="0.500391"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="8.50782"
                           zFract="0.38289019"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18495"
                           xFract="0.49584716"
                           y3="4.21017"
                           yFract="0.49883531"
                           z3="6.4418"
                           zFract="0.28990999"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21769"
                           xFract="0.4997263"
                           y3="6.33882"
                           yFract="0.75104502"
                           z3="8.51301"
                           zFract="0.38312376"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02394"
                           xFract="0.00283649"
                           y3="2.0978"
                           yFract="0.2485545"
                           z3="6.3742"
                           zFract="0.28686769"/>
                     <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="2.12103"
                           xFract="0.25130687"
                           y3="0.00662"
                           yFract="0.00078436"
                           z3="6.30024"
                           zFract="0.28353915"/>
                     <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="-0.1795"
                           xFract="-0.02126777"
                           y3="0.00535"
                           yFract="0.00063389"
                           z3="4.23403"
                           zFract="0.19055041"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01077"
                           xFract="-0.00127607"
                           y3="0.11849"
                           yFract="0.0140391"
                           z3="8.44746"
                           zFract="0.38017372"/>
                     <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="2.1005"
                           xFract="0.24887441"
                           y3="2.01189"
                           yFract="0.23837559"
                           z3="4.14967"
                           zFract="0.18675383"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.02244"
                           xFract="0.23962559"
                           y3="2.10419"
                           yFract="0.24931161"
                           z3="8.47614"
                           zFract="0.38146445"/>
                     <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="4.22872"
                           xFract="0.50103318"
                           y3="2.07563"
                           yFract="0.24592773"
                           z3="6.35063"
                           zFract="0.28580693"/>
                     <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"
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                           xFract="0.75065166"
                           y3="-0.02854"
                           yFract="-0.00338152"
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                           zFract="0.2769757"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.18928668"/>
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                           xFract="0.50040166"
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                           yFract="0.00331517"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75008175"
                           y3="2.13114"
                           yFract="0.25250474"
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                           zFract="0.19095905"/>
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                           id="a60"
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                           xFract="0.75805924"
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                           yFract="0.24915877"
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                           zFract="0.38035554"/>
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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="0.00016588"
                           y3="6.31987"
                           yFract="0.74879976"
                           z3="6.24367"
                           zFract="0.28099325"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11104"
                           xFract="0.25012322"
                           y3="4.21881"
                           yFract="0.499859"
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                           zFract="0.28105626"/>
                     <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="-0.02955"
                           xFract="-0.00350118"
                           y3="4.23579"
                           yFract="0.50187085"
                           z3="4.23709"
                           zFract="0.19068812"/>
                     <atom elementType="O"
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                           xFract="-0.00099289"
                           y3="4.11734"
                           yFract="0.48783649"
                           z3="8.48652"
                           zFract="0.38193159"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2473981"
                           y3="6.41362"
                           yFract="0.75990758"
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                           zFract="0.19130423"/>
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                           x3="2.07935"
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a71" 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.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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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08914"
                           xFract="0.24752844"
                           y3="2.11261"
                           yFract="0.25030924"
                           z3="6.40619"
                           zFract="0.28830738"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37198"
                           xFract="0.75497393"
                           y3="6.33847"
                           yFract="0.75100355"
                           z3="6.36061"
                           zFract="0.28625608"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01453"
                           xFract="-0.00172156"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="8.48672"
                           zFract="0.38194059"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33181"
                           xFract="0.75021445"
                           y3="-0.00608"
                           yFract="-0.00072038"
                           z3="4.20119"
                           zFract="0.18907246"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00478"
                           xFract="-0.00056635"
                           y3="-0.02298"
                           yFract="-0.00272275"
                           z3="6.3734"
                           zFract="0.28683168"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.36833"
                           xFract="0.75454147"
                           y3="2.06303"
                           yFract="0.24443483"
                           z3="6.35572"
                           zFract="0.286036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.36105"
                           xFract="0.75367891"
                           y3="4.22579"
                           yFract="0.50068602"
                           z3="8.44727"
                           zFract="0.38016517"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06478"
                           xFract="0.24464218"
                           y3="6.32676"
                           yFract="0.74961611"
                           z3="6.39581"
                           zFract="0.28784023"/>
                     <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="-0.02116"
                           xFract="-0.00250711"
                           y3="6.34317"
                           yFract="0.75156043"
                           z3="4.20422"
                           zFract="0.18920882"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32692"
                           xFract="0.74963507"
                           y3="4.21242"
                           yFract="0.4991019"
                           z3="4.23812"
                           zFract="0.19073447"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24136"
                           xFract="0.50253081"
                           y3="-0.00814"
                           yFract="-0.00096445"
                           z3="6.36426"
                           zFract="0.28642034"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03858"
                           xFract="0.00457109"
                           y3="4.22679"
                           yFract="0.5008045"
                           z3="6.38942"
                           zFract="0.28755266"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.05995"
                           xFract="0.24406991"
                           y3="4.22677"
                           yFract="0.50080213"
                           z3="8.6730"
                           zFract="0.39032403"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00496"
                           xFract="-0.00058768"
                           y3="2.10894"
                           yFract="0.24987441"
                           z3="4.2597"
                           zFract="0.19170567"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00383"
                           xFract="-0.00045379"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="8.60115"
                           zFract="0.38709046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09495"
                           xFract="0.24821682"
                           y3="-0.00247"
                           yFract="-0.00029265"
                           z3="4.23581"
                           zFract="0.19063051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36566"
                           xFract="0.75422512"
                           y3="-0.00576"
                           yFract="-0.00068246"
                           z3="8.59558"
                           zFract="0.38683978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08589"
                           xFract="0.24714336"
                           y3="4.19529"
                           yFract="0.49707227"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07848"
                           xFract="0.2462654"
                           y3="0.00017"
                           yFract="0.00002014"
                           z3="8.51198"
                           zFract="0.38307741"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21657"
                           xFract="0.4995936"
                           y3="6.32586"
                           yFract="0.74950948"
                           z3="4.26211"
                           zFract="0.19181413"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21288"
                           xFract="0.4991564"
                           y3="2.10298"
                           yFract="0.24916825"
                           z3="4.22998"
                           zFract="0.19036814"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22399"
                           xFract="0.50047275"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="8.51265"
                           zFract="0.38310756"/>
                     <atom elementType="Zn"
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                           x3="4.18554"
                           xFract="0.49591706"
                           y3="4.21029"
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                     <bond atomRefs2="a10 a46" order="S"/>
                     <bond atomRefs2="a11 a59" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a11 a54" order="S"/>
                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a13 a36" order="S"/>
                     <bond atomRefs2="a13 a80" order="S"/>
                     <bond atomRefs2="a13 a74" order="S"/>
                     <bond atomRefs2="a13 a77" order="S"/>
                     <bond atomRefs2="a13 a60" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
                     <bond atomRefs2="a14 a62" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a72" 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 a61" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.003 0.009 0.001 -0.000 0.009 -0.001 -0.002 0.002 0.001 -0.001 0.003 -0.000 -0.000 0.004 -0.001 -0.000 0.003 0.002 0.003 0.001 0.005 -0.004 0.003 -0.002 0.003 0.004 0.001 -0.004 0.005 -0.005 -0.002 -0.005 0.001 -0.000 0.004 -0.003 -0.002 0.007 0.005 0.003 0.003 0.012 0.006 0.006 -0.001 0.008 0.008 0.002 0.007 0.008 0.001 0.004 0.005 0.012 0.005 0.006 0.002 -0.000 0.006 0.005 -0.001 0.010 0.003 0.004 0.005 0.005 0.004 0.001 -0.002 0.000 0.003 0.004 0.003 0.004 0.003 -0.002 0.002 0.003 0.007 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.001 0.005 0.004 0.006 0.009 -0.002 -0.005 0.007 -0.001 -0.001 0.004 -0.000 0.003 0.005 -0.003 0.001 0.005 0.003 0.004 0.003 0.005 -0.001 0.002 0.000 0.001 0.003 0.002 -0.000 0.004 -0.005 -0.004 0.002 0.003 0.003 0.002 -0.002 -0.002 0.006 0.009 0.002 0.013 0.245 0.048 0.054 -0.024 0.099 0.120 0.024 0.050 0.155 -0.018 0.056 -0.022 0.151 0.059 0.040 0.036 -0.061 0.079 0.062 -0.007 0.131 0.063 0.049 0.096 0.100 0.033 0.001 -0.048 0.022 0.049 0.048 0.024 0.057 0.019 -0.021 0.032 -0.034 0.062 0.085</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.207 1.176 1.506 -1.087 1.496 1.402 1.391 0.835 0.876 1.528 0.001 -0.000 0.002 0.002 -0.001 0.001 0.002 0.001 0.001 0.001 -0.301 0.385 -0.526 0.492 -0.214 -0.496 -0.472 0.382 -0.331 0.483 -0.009 0.012 0.008 0.011 -0.000 -0.001 -0.003 0.005 0.016 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.209 1.189 1.510 -1.082 1.514 1.399 1.385 0.844 0.876 1.526 0.008 -0.001 0.005 0.011 -0.005 0.002 0.009 0.006 0.008 0.005 -0.292 0.380 -0.520 0.491 -0.210 -0.488 -0.468 0.378 -0.322 0.473 -0.015 0.009 0.013 0.014 0.006 -0.006 -0.007 0.018 0.030 0.003 0.016 0.257 0.054 0.060 -0.025 0.107 0.128 0.026 0.057 0.164 -0.017 0.060 -0.017 0.164 0.064 0.045 0.038 -0.062 0.085 0.067 -0.008 0.140 0.066 0.053 0.101 0.104 0.037 0.003 -0.050 0.022 0.052 0.052 0.027 0.061 0.022 -0.024 0.034 -0.031 0.069 0.090</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.217</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.005</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.778</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.03422706</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.01984376</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.02703541</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4647</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2881727E-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="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.08843"
                        xFract="0.24744431"
                        y3="2.11301"
                        yFract="0.25035664"
                        z3="6.40929"
                        zFract="0.28844689"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.37076"
                        xFract="0.75482938"
                        y3="6.33734"
                        yFract="0.75086967"
                        z3="6.36501"
                        zFract="0.2864541"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.01325"
                        xFract="-0.00156991"
                        y3="2.11716"
                        yFract="0.25084834"
                        z3="8.48888"
                        zFract="0.3820378"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3307"
                        xFract="0.75008294"
                        y3="-0.00766"
                        yFract="-0.00090758"
                        z3="4.19992"
                        zFract="0.1890153"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.00353"
                        xFract="-0.00041825"
                        y3="-0.02293"
                        yFract="-0.00271682"
                        z3="6.37549"
                        zFract="0.28692574"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.36909"
                        xFract="0.75463152"
                        y3="2.0628"
                        yFract="0.24440758"
                        z3="6.35986"
                        zFract="0.28622232"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.36171"
                        xFract="0.75375711"
                        y3="4.22529"
                        yFract="0.50062678"
                        z3="8.45175"
                        zFract="0.38036679"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.06533"
                        xFract="0.24470735"
                        y3="6.32713"
                        yFract="0.74965995"
                        z3="6.39969"
                        zFract="0.28801485"/>
                  <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="-0.02101"
                        xFract="-0.00248934"
                        y3="6.34262"
                        yFract="0.75149526"
                        z3="4.20726"
                        zFract="0.18934563"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.32747"
                        xFract="0.74970024"
                        y3="4.21237"
                        yFract="0.49909597"
                        z3="4.24109"
                        zFract="0.19086814"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.23928"
                        xFract="0.50228436"
                        y3="-0.00932"
                        yFract="-0.00110427"
                        z3="6.36841"
                        zFract="0.28660711"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.03737"
                        xFract="0.00442773"
                        y3="4.22691"
                        yFract="0.50081872"
                        z3="6.39258"
                        zFract="0.28769487"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.05935"
                        xFract="0.24399882"
                        y3="4.22719"
                        yFract="0.5008519"
                        z3="8.6780"
                        zFract="0.39054905"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-0.00502"
                        xFract="-0.00059479"
                        y3="2.1091"
                        yFract="0.24989336"
                        z3="4.26232"
                        zFract="0.19182358"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.00362"
                        xFract="-0.00042891"
                        y3="6.33339"
                        yFract="0.75040166"
                        z3="8.60474"
                        zFract="0.38725203"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.09453"
                        xFract="0.24816706"
                        y3="-0.00561"
                        yFract="-0.00066469"
                        z3="4.23994"
                        zFract="0.19081638"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.36687"
                        xFract="0.75436848"
                        y3="-0.00641"
                        yFract="-0.00075948"
                        z3="8.59743"
                        zFract="0.38692304"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.08458"
                        xFract="0.24698815"
                        y3="4.19332"
                        yFract="0.49683886"
                        z3="4.22646"
                        zFract="0.19020972"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.07907"
                        xFract="0.24633531"
                        y3="0.0001"
                        yFract="0.00001185"
                        z3="8.51644"
                        zFract="0.38327813"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.21587"
                        xFract="0.49951066"
                        y3="6.32398"
                        yFract="0.74928673"
                        z3="4.26545"
                        zFract="0.19196445"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.21352"
                        xFract="0.49923223"
                        y3="2.10327"
                        yFract="0.24920261"
                        z3="4.23219"
                        zFract="0.1904676"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.22447"
                        xFract="0.50052962"
                        y3="2.10661"
                        yFract="0.24959834"
                        z3="8.51722"
                        zFract="0.38331323"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.18527"
                        xFract="0.49588507"
                        y3="4.21221"
                        yFract="0.49907701"
                        z3="6.45323"
                        zFract="0.29042439"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.21889"
                        xFract="0.49986848"
                        y3="6.33734"
                        yFract="0.75086967"
                        z3="8.5249"
                        zFract="0.38365887"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
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   </module>
</module>
