<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a31"
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.18991"/>
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                  <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="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a80" order="S"/>
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                  <bond atomRefs2="a36 a60" order="S"/>
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                  <bond atomRefs2="a37 a67" order="S"/>
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                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
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                  <bond atomRefs2="a39 a80" order="S"/>
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                  <bond atomRefs2="a40 a79" 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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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a39"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a40"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
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                     <bond atomRefs2="a25 a73" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
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                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21004"
                           xFract="0.49881991"
                           y3="0.00547"
                           yFract="0.0006481"
                           z3="6.34882"
                           zFract="0.28572547"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22158"
                           xFract="0.5001872"
                           y3="2.11459"
                           yFract="0.25054384"
                           z3="4.22198"
                           zFract="0.1900081"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32162"
                           xFract="0.74900711"
                           y3="4.20825"
                           yFract="0.49860782"
                           z3="4.23899"
                           zFract="0.19077363"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20604"
                           xFract="0.49834597"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="8.42774"
                           zFract="0.37928623"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12168"
                           xFract="0.25138389"
                           y3="6.33092"
                           yFract="0.750109"
                           z3="6.33263"
                           zFract="0.28499685"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11803"
                           xFract="0.25095142"
                           y3="0.0041"
                           yFract="0.00048578"
                           z3="8.41642"
                           zFract="0.37877678"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11793"
                           xFract="0.25093957"
                           y3="-0.0044"
                           yFract="-0.00052133"
                           z3="4.19092"
                           zFract="0.18861026"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.29403"
                           xFract="0.74573815"
                           y3="0.01397"
                           yFract="0.00165521"
                           z3="8.40244"
                           zFract="0.37814761"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14184"
                           xFract="0.25377251"
                           y3="4.22398"
                           yFract="0.50047156"
                           z3="8.40372"
                           zFract="0.37820522"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01541"
                           xFract="0.00182583"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="8.39403"
                           zFract="0.37776913"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00803"
                           xFract="0.00095142"
                           y3="6.32346"
                           yFract="0.74922512"
                           z3="4.21748"
                           zFract="0.18980558"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00946"
                           xFract="0.00112085"
                           y3="0.00165"
                           yFract="0.0001955"
                           z3="6.33247"
                           zFract="0.28498965"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13975"
                           xFract="0.25352488"
                           y3="2.10842"
                           yFract="0.2498128"
                           z3="6.32798"
                           zFract="0.28478758"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00211"
                           xFract="-0.00025"
                           y3="2.10422"
                           yFract="0.24931517"
                           z3="8.40771"
                           zFract="0.37838479"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2102"
                           xFract="0.49883886"
                           y3="6.32597"
                           yFract="0.74952251"
                           z3="4.22285"
                           zFract="0.19004725"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12135"
                           xFract="0.25134479"
                           y3="4.22444"
                           yFract="0.50052607"
                           z3="4.21645"
                           zFract="0.18975923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21884"
                           xFract="0.49986256"
                           y3="2.10213"
                           yFract="0.24906754"
                           z3="8.50849"
                           zFract="0.38292034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31651"
                           xFract="0.74840166"
                           y3="2.11192"
                           yFract="0.25022749"
                           z3="6.33114"
                           zFract="0.28492979"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31993"
                           xFract="0.74880687"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="4.21222"
                           zFract="0.18956886"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="4.2293"
                           zFract="0.19033753"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31281"
                           xFract="0.74796327"
                           y3="4.20536"
                           yFract="0.4982654"
                           z3="8.45561"
                           zFract="0.3805405"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0062"
                           xFract="0.0007346"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="6.33443"
                           zFract="0.28507786"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="4.21331"
                           yFract="0.49920735"
                           z3="6.3437"
                           zFract="0.28549505"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31826"
                           xFract="0.748609"
                           y3="6.32666"
                           yFract="0.74960427"
                           z3="6.33389"
                           zFract="0.28505356"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.05418"
                           xFract="0.00641943"
                           y3="2.06194"
                           yFract="0.24430569"
                           z3="6.35113"
                           zFract="0.28582943"/>
                     <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="2.1186"
                           xFract="0.25101896"
                           y3="-0.00021"
                           yFract="-0.00002488"
                           z3="6.33994"
                           zFract="0.28532583"/>
                     <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="0.04061"
                           xFract="0.00481161"
                           y3="-0.02827"
                           yFract="-0.00334953"
                           z3="4.22514"
                           zFract="0.19015032"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02729"
                           xFract="-0.00323341"
                           y3="-0.00443"
                           yFract="-0.00052488"
                           z3="8.46221"
                           zFract="0.38083753"/>
                     <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="2.14228"
                           xFract="0.25382464"
                           y3="2.06496"
                           yFract="0.24466351"
                           z3="4.25519"
                           zFract="0.1915027"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="2.12346"
                           yFract="0.25159479"
                           z3="8.45155"
                           zFract="0.38035779"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18898"
                           xFract="0.49632464"
                           y3="2.06665"
                           yFract="0.24486374"
                           z3="6.19268"
                           zFract="0.27869847"/>
                     <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="6.33224"
                           xFract="0.7502654"
                           y3="-0.00221"
                           yFract="-0.00026185"
                           z3="6.34322"
                           zFract="0.28547345"/>
                     <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="4.17247"
                           xFract="0.49436848"
                           y3="0.04831"
                           yFract="0.00572393"
                           z3="4.2467"
                           zFract="0.19112061"/>
                     <atom elementType="O"
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                           x3="4.21612"
                           xFract="0.49954028"
                           y3="-0.0420"
                           yFract="-0.0049763"
                           z3="8.42513"
                           zFract="0.37916877"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19408"
                           xFract="0.49692891"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21005"
                           xFract="0.49882109"
                           y3="2.11199"
                           yFract="0.25023578"
                           z3="4.17884"
                           zFract="0.18806661"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32371"
                           xFract="0.74925474"
                           y3="4.21508"
                           yFract="0.49941706"
                           z3="4.21449"
                           zFract="0.18967102"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20738"
                           xFract="0.49850474"
                           y3="6.34501"
                           yFract="0.75177844"
                           z3="8.45536"
                           zFract="0.38052925"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12273"
                           xFract="0.25150829"
                           y3="6.35044"
                           yFract="0.7524218"
                           z3="6.32971"
                           zFract="0.28486544"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10037"
                           xFract="0.248859"
                           y3="0.0118"
                           yFract="0.0013981"
                           z3="8.40907"
                           zFract="0.37844599"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11529"
                           xFract="0.25062678"
                           y3="-0.00604"
                           yFract="-0.00071564"
                           z3="4.19389"
                           zFract="0.18874392"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.2891"
                           xFract="0.74515403"
                           y3="0.01236"
                           yFract="0.00146445"
                           z3="8.40369"
                           zFract="0.37820387"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14297"
                           xFract="0.2539064"
                           y3="4.22509"
                           yFract="0.50060308"
                           z3="8.42434"
                           zFract="0.37913321"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0200"
                           xFract="0.00236967"
                           y3="6.3469"
                           yFract="0.75200237"
                           z3="8.39214"
                           zFract="0.37768407"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00648"
                           xFract="0.00076777"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="4.2169"
                           zFract="0.18977948"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02311"
                           xFract="0.00273815"
                           y3="0.00383"
                           yFract="0.00045379"
                           z3="6.3401"
                           zFract="0.28533303"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.14959"
                           xFract="0.25469076"
                           y3="2.09039"
                           yFract="0.24767654"
                           z3="6.33847"
                           zFract="0.28525968"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00169"
                           xFract="0.00020024"
                           y3="2.09576"
                           yFract="0.2483128"
                           z3="8.41759"
                           zFract="0.37882943"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20301"
                           xFract="0.49798697"
                           y3="6.32401"
                           yFract="0.74929028"
                           z3="4.22959"
                           zFract="0.19035059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13268"
                           xFract="0.2526872"
                           y3="4.22484"
                           yFract="0.50057346"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20839"
                           xFract="0.49862441"
                           y3="2.09517"
                           yFract="0.24824289"
                           z3="8.55173"
                           zFract="0.38486634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30566"
                           xFract="0.74711611"
                           y3="2.10896"
                           yFract="0.24987678"
                           z3="6.34958"
                           zFract="0.28575968"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31339"
                           xFract="0.74803199"
                           y3="0.00031"
                           yFract="0.00003673"
                           z3="4.21653"
                           zFract="0.18976283"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00898"
                           xFract="0.00106398"
                           y3="2.10849"
                           yFract="0.24982109"
                           z3="4.24605"
                           zFract="0.19109136"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31747"
                           xFract="0.7485154"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="8.48056"
                           zFract="0.38166337"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01295"
                           xFract="0.00153436"
                           y3="4.21286"
                           yFract="0.49915403"
                           z3="6.35479"
                           zFract="0.28599415"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21319"
                           xFract="0.49919313"
                           y3="4.20425"
                           yFract="0.49813389"
                           z3="6.36267"
                           zFract="0.28634878"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31143"
                           xFract="0.74779976"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="6.35055"
                           zFract="0.28580333"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.07953"
                           xFract="0.00942299"
                           y3="2.06864"
                           yFract="0.24509953"
                           z3="6.34688"
                           zFract="0.28563816"/>
                     <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="2.1272"
                           xFract="0.25203791"
                           y3="-0.0144"
                           yFract="-0.00170616"
                           z3="6.3589"
                           zFract="0.28617912"/>
                     <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="0.04514"
                           xFract="0.00534834"
                           y3="-0.01677"
                           yFract="-0.00198697"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02644"
                           xFract="-0.0031327"
                           y3="-0.00928"
                           yFract="-0.00109953"
                           z3="8.4606"
                           zFract="0.38076508"/>
                     <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="2.12795"
                           xFract="0.25212678"
                           y3="2.03811"
                           yFract="0.24148223"
                           z3="4.25339"
                           zFract="0.19142169"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15564"
                           xFract="0.25540758"
                           y3="2.11807"
                           yFract="0.25095616"
                           z3="8.44959"
                           zFract="0.38026958"/>
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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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                           xFract="0.49597275"
                           y3="2.05557"
                           yFract="0.24355095"
                           z3="6.14468"
                           zFract="0.27653825"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75017536"
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                           zFract="0.28420792"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49304739"
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                           yFract="0.00996801"
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                           yFract="0.2500"
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                           xFract="0.74477014"
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                           yFract="0.24919668"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25059242"
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                           yFract="0.49891588"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00841114"
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                           yFract="0.50101777"
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                           zFract="0.19041764"/>
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                           xFract="0.00221682"
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                           xFract="0.2500"
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                           xFract="0.24481754"
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                           xFract="0.5000"
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                           x3="4.17324"
                           xFract="0.49445972"
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                     <bond atomRefs2="a32 a45" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.19205"
                           xFract="0.49668839"
                           y3="0.01987"
                           yFract="0.00235427"
                           z3="6.3423"
                           zFract="0.28543204"/>
                     <atom elementType="Ni"
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                           x3="4.20858"
                           xFract="0.49864692"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="4.17335"
                           zFract="0.18781953"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32397"
                           xFract="0.74928555"
                           y3="4.21595"
                           yFract="0.49952014"
                           z3="4.21138"
                           zFract="0.18953105"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20755"
                           xFract="0.49852488"
                           y3="6.34602"
                           yFract="0.7518981"
                           z3="8.45886"
                           zFract="0.38068677"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12286"
                           xFract="0.2515237"
                           y3="6.35292"
                           yFract="0.75271564"
                           z3="6.32934"
                           zFract="0.28484878"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09812"
                           xFract="0.24859242"
                           y3="0.01278"
                           yFract="0.00151422"
                           z3="8.40813"
                           zFract="0.37840369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11496"
                           xFract="0.25058768"
                           y3="-0.00624"
                           yFract="-0.00073934"
                           z3="4.19426"
                           zFract="0.18876058"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.28847"
                           xFract="0.74507938"
                           y3="0.01215"
                           yFract="0.00143957"
                           z3="8.40385"
                           zFract="0.37821107"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14311"
                           xFract="0.25392299"
                           y3="4.22523"
                           yFract="0.50061967"
                           z3="8.42697"
                           zFract="0.37925158"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02058"
                           xFract="0.00243839"
                           y3="6.34833"
                           yFract="0.7521718"
                           z3="8.3919"
                           zFract="0.37767327"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="6.32622"
                           yFract="0.74955213"
                           z3="4.21683"
                           zFract="0.18977633"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02485"
                           xFract="0.00294431"
                           y3="0.00411"
                           yFract="0.00048697"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.15084"
                           xFract="0.25483886"
                           y3="2.0881"
                           yFract="0.24740521"
                           z3="6.33981"
                           zFract="0.28531998"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00217"
                           xFract="0.00025711"
                           y3="2.09468"
                           yFract="0.24818483"
                           z3="8.41884"
                           zFract="0.37888569"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20209"
                           xFract="0.49787796"
                           y3="6.32376"
                           yFract="0.74926066"
                           z3="4.23044"
                           zFract="0.19038884"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13412"
                           xFract="0.25285782"
                           y3="4.22489"
                           yFract="0.50057938"
                           z3="4.2171"
                           zFract="0.18978848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20706"
                           xFract="0.49846682"
                           y3="2.09429"
                           yFract="0.24813863"
                           z3="8.55722"
                           zFract="0.38511341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30428"
                           xFract="0.74695261"
                           y3="2.10859"
                           yFract="0.24983294"
                           z3="6.35192"
                           zFract="0.28586499"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31256"
                           xFract="0.74793365"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="4.21707"
                           zFract="0.18978713"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01017"
                           xFract="0.00120498"
                           y3="2.10815"
                           yFract="0.24978081"
                           z3="4.24817"
                           zFract="0.19118677"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31806"
                           xFract="0.74858531"
                           y3="4.20267"
                           yFract="0.49794668"
                           z3="8.48373"
                           zFract="0.38180603"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01381"
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                     <bond atomRefs2="a30 a59" order="S"/>
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                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19183"
                           xFract="0.49666232"
                           y3="0.02182"
                           yFract="0.00258531"
                           z3="6.32876"
                           zFract="0.28482268"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21218"
                           xFract="0.49907346"
                           y3="2.11416"
                           yFract="0.25049289"
                           z3="4.16456"
                           zFract="0.18742394"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33164"
                           xFract="0.75019431"
                           y3="4.20171"
                           yFract="0.49783294"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20992"
                           xFract="0.49880569"
                           y3="6.34592"
                           yFract="0.75188626"
                           z3="8.49297"
                           zFract="0.38222187"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13104"
                           xFract="0.25249289"
                           y3="6.3487"
                           yFract="0.75221564"
                           z3="6.32752"
                           zFract="0.28476688"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="0.00516"
                           yFract="0.00061137"
                           z3="8.42907"
                           zFract="0.37934608"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10135"
                           xFract="0.24897512"
                           y3="-0.00062"
                           yFract="-0.00007346"
                           z3="4.1883"
                           zFract="0.18849235"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.25867"
                           xFract="0.74154858"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="8.39744"
                           zFract="0.37792259"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.16336"
                           xFract="0.25632227"
                           y3="4.24067"
                           yFract="0.50244905"
                           z3="8.44262"
                           zFract="0.3799559"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02818"
                           xFract="0.00333886"
                           y3="6.34556"
                           yFract="0.7518436"
                           z3="8.40399"
                           zFract="0.37821737"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="6.31978"
                           yFract="0.7487891"
                           z3="4.22585"
                           zFract="0.19018227"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02482"
                           xFract="0.00294076"
                           y3="0.00355"
                           yFract="0.00042062"
                           z3="6.31977"
                           zFract="0.28441809"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.17499"
                           xFract="0.25770024"
                           y3="2.08457"
                           yFract="0.24698697"
                           z3="6.33246"
                           zFract="0.2849892"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00036"
                           xFract="-0.00004265"
                           y3="2.09891"
                           yFract="0.24868602"
                           z3="8.43045"
                           zFract="0.37940819"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19622"
                           xFract="0.49718246"
                           y3="6.31593"
                           yFract="0.74833294"
                           z3="4.24903"
                           zFract="0.19122547"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.14826"
                           xFract="0.25453318"
                           y3="4.22025"
                           yFract="0.50002962"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21027"
                           xFract="0.49884716"
                           y3="2.08994"
                           yFract="0.24762322"
                           z3="8.61187"
                           zFract="0.38757291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28256"
                           xFract="0.74437915"
                           y3="2.1254"
                           yFract="0.25182464"
                           z3="6.36644"
                           zFract="0.28651845"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30414"
                           xFract="0.74693602"
                           y3="-0.00022"
                           yFract="-0.00002607"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01033"
                           xFract="0.00122393"
                           y3="2.11352"
                           yFract="0.25041706"
                           z3="4.25924"
                           zFract="0.19168497"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31885"
                           xFract="0.74867891"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="8.51716"
                           zFract="0.38331053"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00776"
                           xFract="0.00091943"
                           y3="4.20657"
                           yFract="0.49840877"
                           z3="6.37306"
                           zFract="0.28681638"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23056"
                           xFract="0.50125118"
                           y3="4.19277"
                           yFract="0.4967737"
                           z3="6.39678"
                           zFract="0.28788389"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29076"
                           xFract="0.74535071"
                           y3="6.3199"
                           yFract="0.74880332"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.10482"
                           xFract="0.01241943"
                           y3="2.06779"
                           yFract="0.24499882"
                           z3="6.40408"
                           zFract="0.28821242"/>
                     <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="2.11506"
                           xFract="0.25059953"
                           y3="-0.02119"
                           yFract="-0.00251066"
                           z3="6.38177"
                           zFract="0.28720837"/>
                     <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="0.04589"
                           xFract="0.0054372"
                           y3="-0.01297"
                           yFract="-0.00153673"
                           z3="4.22153"
                           zFract="0.18998785"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04703"
                           xFract="-0.00557227"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="8.45934"
                           zFract="0.38070837"/>
                     <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="2.09579"
                           xFract="0.24831635"
                           y3="2.00214"
                           yFract="0.23722038"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19202"
                           xFract="0.25971801"
                           y3="2.12178"
                           yFract="0.25139573"
                           z3="8.45622"
                           zFract="0.38056796"/>
                     <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="4.18711"
                           xFract="0.49610308"
                           y3="2.05324"
                           yFract="0.24327488"
                           z3="6.07635"
                           zFract="0.2734631"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19505"
                           xFract="0.49704384"
                           y3="0.01471"
                           yFract="0.00174289"
                           z3="6.32912"
                           zFract="0.28483888"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21712"
                           xFract="0.49965877"
                           y3="2.11287"
                           yFract="0.25034005"
                           z3="4.15939"
                           zFract="0.18719127"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32912"
                           xFract="0.74989573"
                           y3="4.1960"
                           yFract="0.4971564"
                           z3="4.24743"
                           zFract="0.19115347"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20527"
                           xFract="0.49825474"
                           y3="6.35341"
                           yFract="0.7527737"
                           z3="8.49307"
                           zFract="0.38222637"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13033"
                           xFract="0.25240877"
                           y3="6.34339"
                           yFract="0.75158649"
                           z3="6.33382"
                           zFract="0.28505041"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11026"
                           xFract="0.25003081"
                           y3="0.0070"
                           yFract="0.00082938"
                           z3="8.43361"
                           zFract="0.37955041"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10121"
                           xFract="0.24895853"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.18811"
                           zFract="0.1884838"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.26223"
                           xFract="0.74197038"
                           y3="0.01482"
                           yFract="0.00175592"
                           z3="8.39653"
                           zFract="0.37788164"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.16527"
                           xFract="0.25654858"
                           y3="4.23833"
                           yFract="0.5021718"
                           z3="8.43756"
                           zFract="0.37972817"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0269"
                           xFract="0.0031872"
                           y3="6.35418"
                           yFract="0.75286493"
                           z3="8.40959"
                           zFract="0.3784694"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="6.31661"
                           yFract="0.74841351"
                           z3="4.23249"
                           zFract="0.1904811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01678"
                           xFract="0.00198815"
                           y3="0.00727"
                           yFract="0.00086137"
                           z3="6.33359"
                           zFract="0.28504005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.16586"
                           xFract="0.25661848"
                           y3="2.08823"
                           yFract="0.24742062"
                           z3="6.34009"
                           zFract="0.28533258"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00061"
                           xFract="0.00007227"
                           y3="2.09278"
                           yFract="0.24795972"
                           z3="8.43878"
                           zFract="0.37978308"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19563"
                           xFract="0.49711256"
                           y3="6.31148"
                           yFract="0.74780569"
                           z3="4.23935"
                           zFract="0.19078983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1518"
                           xFract="0.25495261"
                           y3="4.21963"
                           yFract="0.49995616"
                           z3="4.22162"
                           zFract="0.1899919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20998"
                           xFract="0.4988128"
                           y3="2.0891"
                           yFract="0.2475237"
                           z3="8.62152"
                           zFract="0.3880072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28771"
                           xFract="0.74498934"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="6.3730"
                           zFract="0.28681368"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30258"
                           xFract="0.74675118"
                           y3="0.00056"
                           yFract="0.00006635"
                           z3="4.21612"
                           zFract="0.18974437"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00574"
                           xFract="0.00068009"
                           y3="2.11747"
                           yFract="0.25088507"
                           z3="4.26844"
                           zFract="0.19209901"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31543"
                           xFract="0.7482737"
                           y3="4.1991"
                           yFract="0.4975237"
                           z3="8.52756"
                           zFract="0.38377858"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01462"
                           xFract="0.00173223"
                           y3="4.20233"
                           yFract="0.4979064"
                           z3="6.37622"
                           zFract="0.2869586"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23108"
                           xFract="0.5013128"
                           y3="4.19477"
                           yFract="0.49701066"
                           z3="6.40167"
                           zFract="0.28810396"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29029"
                           xFract="0.74529502"
                           y3="6.32478"
                           yFract="0.74938152"
                           z3="6.3719"
                           zFract="0.28676418"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.09871"
                           xFract="0.0116955"
                           y3="2.07491"
                           yFract="0.24584242"
                           z3="6.40231"
                           zFract="0.28813276"/>
                     <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="2.11693"
                           xFract="0.25082109"
                           y3="-0.01792"
                           yFract="-0.00212322"
                           z3="6.37636"
                           zFract="0.2869649"/>
                     <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="0.04348"
                           xFract="0.00515166"
                           y3="-0.02305"
                           yFract="-0.00273104"
                           z3="4.22294"
                           zFract="0.19005131"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04712"
                           xFract="-0.00558294"
                           y3="-0.00165"
                           yFract="-0.0001955"
                           z3="8.46629"
                           zFract="0.38102115"/>
                     <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="2.09267"
                           xFract="0.24794668"
                           y3="2.00341"
                           yFract="0.23737085"
                           z3="4.24259"
                           zFract="0.19093564"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19535"
                           xFract="0.26011256"
                           y3="2.12671"
                           yFract="0.25197986"
                           z3="8.46217"
                           zFract="0.38083573"/>
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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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                           xFract="0.49660308"
                           y3="2.05773"
                           yFract="0.24380687"
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                           zFract="0.27368812"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75127725"
                           y3="0.01099"
                           yFract="0.00130213"
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                           zFract="0.28435104"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4910545"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74047275"
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                           yFract="0.24817654"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00308057"
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                           yFract="0.75352844"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.252609"
                           y3="4.2140"
                           yFract="0.4992891"
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                     <atom elementType="O"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.01134123"
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                           yFract="0.50166943"
                           z3="4.24429"
                           zFract="0.19101215"/>
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                           xFract="0.00373934"
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                           xFract="0.2500"
                           y3="6.3300"
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                           x3="4.2200"
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                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
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                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.19679"
                           xFract="0.49725"
                           y3="0.01098"
                           yFract="0.00130095"
                           z3="6.32824"
                           zFract="0.28479928"/>
                     <atom elementType="Ni"
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                           x3="4.22011"
                           xFract="0.50001303"
                           y3="2.11236"
                           yFract="0.25027962"
                           z3="4.15586"
                           zFract="0.1870324"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="4.19175"
                           yFract="0.49665284"
                           z3="4.25257"
                           zFract="0.19138479"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20292"
                           xFract="0.4979763"
                           y3="6.3575"
                           yFract="0.75325829"
                           z3="8.49583"
                           zFract="0.38235059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13059"
                           xFract="0.25243957"
                           y3="6.34015"
                           yFract="0.75120261"
                           z3="6.33711"
                           zFract="0.28519847"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="0.0074"
                           yFract="0.00087678"
                           z3="8.43776"
                           zFract="0.37973717"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10005"
                           xFract="0.24882109"
                           y3="-0.00241"
                           yFract="-0.00028555"
                           z3="4.18753"
                           zFract="0.1884577"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.26181"
                           xFract="0.74192062"
                           y3="0.01646"
                           yFract="0.00195024"
                           z3="8.39552"
                           zFract="0.37783618"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.16793"
                           xFract="0.25686374"
                           y3="4.23828"
                           yFract="0.50216588"
                           z3="8.43604"
                           zFract="0.37965977"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0268"
                           xFract="0.00317536"
                           y3="6.35867"
                           yFract="0.75339692"
                           z3="8.41361"
                           zFract="0.37865032"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0037"
                           xFract="-0.00043839"
                           y3="6.31437"
                           yFract="0.7481481"
                           z3="4.23683"
                           zFract="0.19067642"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01238"
                           xFract="0.00146682"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="6.33945"
                           zFract="0.28530378"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.16278"
                           xFract="0.25625355"
                           y3="2.08995"
                           yFract="0.24762441"
                           z3="6.34368"
                           zFract="0.28549415"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="2.08977"
                           yFract="0.24760308"
                           z3="8.44425"
                           zFract="0.38002925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19484"
                           xFract="0.49701896"
                           y3="6.30842"
                           yFract="0.74744313"
                           z3="4.23553"
                           zFract="0.19061791"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15486"
                           xFract="0.25531517"
                           y3="4.21893"
                           yFract="0.49987322"
                           z3="4.22185"
                           zFract="0.19000225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21007"
                           xFract="0.49882346"
                           y3="2.0883"
                           yFract="0.24742891"
                           z3="8.63115"
                           zFract="0.38844059"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.2888"
                           xFract="0.74511848"
                           y3="2.11767"
                           yFract="0.25090877"
                           z3="6.37773"
                           zFract="0.28702655"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30105"
                           xFract="0.74656991"
                           y3="0.00099"
                           yFract="0.0001173"
                           z3="4.21791"
                           zFract="0.18982493"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="2.12005"
                           yFract="0.25119076"
                           z3="4.27436"
                           zFract="0.19236544"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31363"
                           xFract="0.74806043"
                           y3="4.19723"
                           yFract="0.49730213"
                           z3="8.53591"
                           zFract="0.38415437"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
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                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.18974"
                           xFract="0.49641469"
                           y3="0.01324"
                           yFract="0.00156872"
                           z3="6.32219"
                           zFract="0.284527"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2175"
                           xFract="0.49970379"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="4.16917"
                           zFract="0.18763141"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32986"
                           xFract="0.74998341"
                           y3="4.19367"
                           yFract="0.49688033"
                           z3="4.25495"
                           zFract="0.1914919"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20475"
                           xFract="0.49819313"
                           y3="6.35474"
                           yFract="0.75293128"
                           z3="8.50389"
                           zFract="0.38271332"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12916"
                           xFract="0.25227014"
                           y3="6.34477"
                           yFract="0.75175"
                           z3="6.34059"
                           zFract="0.28535509"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1232"
                           xFract="0.25156398"
                           y3="0.01114"
                           yFract="0.00131991"
                           z3="8.43306"
                           zFract="0.37952565"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09883"
                           xFract="0.24867654"
                           y3="-0.00046"
                           yFract="-0.0000545"
                           z3="4.19307"
                           zFract="0.18870702"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.26112"
                           xFract="0.74183886"
                           y3="0.01949"
                           yFract="0.00230924"
                           z3="8.40695"
                           zFract="0.37835059"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.16706"
                           xFract="0.25676066"
                           y3="4.23609"
                           yFract="0.5019064"
                           z3="8.4387"
                           zFract="0.37977948"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02352"
                           xFract="0.00278673"
                           y3="6.35516"
                           yFract="0.75298104"
                           z3="8.41977"
                           zFract="0.37892754"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00508"
                           xFract="-0.0006019"
                           y3="6.31516"
                           yFract="0.74824171"
                           z3="4.24049"
                           zFract="0.19084113"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01383"
                           xFract="0.00163863"
                           y3="0.00606"
                           yFract="0.00071801"
                           z3="6.34881"
                           zFract="0.28572502"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.16954"
                           xFract="0.2570545"
                           y3="2.0873"
                           yFract="0.24731043"
                           z3="6.34773"
                           zFract="0.28567642"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00365"
                           xFract="0.00043246"
                           y3="2.0928"
                           yFract="0.24796209"
                           z3="8.46321"
                           zFract="0.38088254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19337"
                           xFract="0.49684479"
                           y3="6.30248"
                           yFract="0.74673934"
                           z3="4.21111"
                           zFract="0.1895189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1603"
                           xFract="0.25595972"
                           y3="4.21774"
                           yFract="0.49973223"
                           z3="4.21559"
                           zFract="0.18972052"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21019"
                           xFract="0.49883768"
                           y3="2.08878"
                           yFract="0.24748578"
                           z3="8.64068"
                           zFract="0.38886949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29052"
                           xFract="0.74532227"
                           y3="2.11643"
                           yFract="0.25076185"
                           z3="6.38752"
                           zFract="0.28746715"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3013"
                           xFract="0.74659953"
                           y3="-0.00214"
                           yFract="-0.00025355"
                           z3="4.21918"
                           zFract="0.18988209"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0045"
                           xFract="0.00053318"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="4.27582"
                           zFract="0.19243114"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3107"
                           xFract="0.74771327"
                           y3="4.19736"
                           yFract="0.49731754"
                           z3="8.5475"
                           zFract="0.38467597"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01917"
                           xFract="0.00227133"
                           y3="4.20521"
                           yFract="0.49824763"
                           z3="6.38945"
                           zFract="0.28755401"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23861"
                           xFract="0.50220498"
                           y3="4.19602"
                           yFract="0.49715877"
                           z3="6.41194"
                           zFract="0.28856616"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29168"
                           xFract="0.74545972"
                           y3="6.32295"
                           yFract="0.74916469"
                           z3="6.3810"
                           zFract="0.28717372"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.09001"
                           xFract="0.01066469"
                           y3="2.07976"
                           yFract="0.24641706"
                           z3="6.40765"
                           zFract="0.28837309"/>
                     <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="2.11656"
                           xFract="0.25077725"
                           y3="-0.0152"
                           yFract="-0.00180095"
                           z3="6.37486"
                           zFract="0.28689739"/>
                     <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="0.03767"
                           xFract="0.00446327"
                           y3="-0.03532"
                           yFract="-0.00418483"
                           z3="4.23292"
                           zFract="0.19050045"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04512"
                           xFract="-0.00534597"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="8.47853"
                           zFract="0.38157201"/>
                     <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="2.08322"
                           xFract="0.24682701"
                           y3="2.00774"
                           yFract="0.23788389"
                           z3="4.24944"
                           zFract="0.19124392"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19713"
                           xFract="0.26032346"
                           y3="2.12997"
                           yFract="0.25236611"
                           z3="8.47284"
                           zFract="0.38131593"/>
                     <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="4.19225"
                           xFract="0.49671209"
                           y3="2.05885"
                           yFract="0.24393957"
                           z3="6.08686"
                           zFract="0.27393609"/>
                     <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="6.33421"
                           xFract="0.75049882"
                           y3="0.02318"
                           yFract="0.00274645"
                           z3="6.32634"
                           zFract="0.28471377"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19179"
                           xFract="0.49665758"
                           y3="0.00463"
                           yFract="0.00054858"
                           z3="6.31913"
                           zFract="0.28438929"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21806"
                           xFract="0.49977014"
                           y3="2.10915"
                           yFract="0.24989929"
                           z3="4.16458"
                           zFract="0.18742484"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33299"
                           xFract="0.75035427"
                           y3="4.19043"
                           yFract="0.49649645"
                           z3="4.25205"
                           zFract="0.19136139"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20532"
                           xFract="0.49826066"
                           y3="6.36482"
                           yFract="0.75412559"
                           z3="8.50957"
                           zFract="0.38296895"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1338"
                           xFract="0.25281991"
                           y3="6.34434"
                           yFract="0.75169905"
                           z3="6.33948"
                           zFract="0.28530513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12801"
                           xFract="0.25213389"
                           y3="0.01294"
                           yFract="0.00153318"
                           z3="8.43103"
                           zFract="0.37943429"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09864"
                           xFract="0.24865403"
                           y3="0.00023"
                           yFract="0.00002725"
                           z3="4.19503"
                           zFract="0.18879523"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.25896"
                           xFract="0.74158294"
                           y3="0.02228"
                           yFract="0.00263981"
                           z3="8.41896"
                           zFract="0.37889109"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.16807"
                           xFract="0.25688033"
                           y3="4.23735"
                           yFract="0.50205569"
                           z3="8.44331"
                           zFract="0.37998695"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02221"
                           xFract="0.00263152"
                           y3="6.35114"
                           yFract="0.75250474"
                           z3="8.42722"
                           zFract="0.37926283"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00328"
                           xFract="-0.00038863"
                           y3="6.31712"
                           yFract="0.74847393"
                           z3="4.23807"
                           zFract="0.19073222"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0149"
                           xFract="0.0017654"
                           y3="0.00909"
                           yFract="0.00107701"
                           z3="6.35454"
                           zFract="0.2859829"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.16425"
                           xFract="0.25642773"
                           y3="2.08983"
                           yFract="0.24761019"
                           z3="6.35231"
                           zFract="0.28588254"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="2.09705"
                           yFract="0.24846564"
                           z3="8.47039"
                           zFract="0.38120567"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19268"
                           xFract="0.49676303"
                           y3="6.30025"
                           yFract="0.74647512"
                           z3="4.19677"
                           zFract="0.18887354"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16144"
                           xFract="0.25609479"
                           y3="4.21675"
                           yFract="0.49961493"
                           z3="4.21536"
                           zFract="0.18971017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21106"
                           xFract="0.49894076"
                           y3="2.09062"
                           yFract="0.24770379"
                           z3="8.64421"
                           zFract="0.38902835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29534"
                           xFract="0.74589336"
                           y3="2.11451"
                           yFract="0.25053436"
                           z3="6.39298"
                           zFract="0.28771287"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30418"
                           xFract="0.74694076"
                           y3="-0.00413"
                           yFract="-0.00048934"
                           z3="4.22353"
                           zFract="0.19007786"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00678"
                           xFract="0.00080332"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="4.27607"
                           zFract="0.19244239"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3074"
                           xFract="0.74732227"
                           y3="4.19817"
                           yFract="0.49741351"
                           z3="8.55403"
                           zFract="0.38496985"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02174"
                           xFract="0.00257583"
                           y3="4.20662"
                           yFract="0.49841469"
                           z3="6.3941"
                           zFract="0.28776328"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23811"
                           xFract="0.50214573"
                           y3="4.20407"
                           yFract="0.49811256"
                           z3="6.41318"
                           zFract="0.28862196"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28662"
                           xFract="0.74486019"
                           y3="6.32202"
                           yFract="0.7490545"
                           z3="6.38385"
                           zFract="0.28730198"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.08762"
                           xFract="0.01038152"
                           y3="2.07764"
                           yFract="0.24616588"
                           z3="6.41604"
                           zFract="0.28875068"/>
                     <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="2.11513"
                           xFract="0.25060782"
                           y3="-0.0155"
                           yFract="-0.00183649"
                           z3="6.37353"
                           zFract="0.28683753"/>
                     <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="0.03558"
                           xFract="0.00421564"
                           y3="-0.03744"
                           yFract="-0.00443602"
                           z3="4.24045"
                           zFract="0.19083933"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04016"
                           xFract="-0.00475829"
                           y3="0.00016"
                           yFract="0.00001896"
                           z3="8.48558"
                           zFract="0.38188929"/>
                     <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="2.08377"
                           xFract="0.24689218"
                           y3="2.01664"
                           yFract="0.23893839"
                           z3="4.25791"
                           zFract="0.19162511"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19372"
                           xFract="0.25991943"
                           y3="2.12908"
                           yFract="0.25226066"
                           z3="8.47755"
                           zFract="0.3815279"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49695735"
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                           yFract="0.2436718"
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                           zFract="0.27484203"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74995972"
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                           yFract="0.00301659"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a40 a79" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.1932"
                           xFract="0.49682464"
                           y3="0.00145"
                           yFract="0.0001718"
                           z3="6.31867"
                           zFract="0.28436859"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21889"
                           xFract="0.49986848"
                           y3="2.11018"
                           yFract="0.25002133"
                           z3="4.17258"
                           zFract="0.18778488"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33294"
                           xFract="0.75034834"
                           y3="4.1888"
                           yFract="0.49630332"
                           z3="4.25291"
                           zFract="0.19140009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20606"
                           xFract="0.49834834"
                           y3="6.36237"
                           yFract="0.75383531"
                           z3="8.51397"
                           zFract="0.38316697"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1337"
                           xFract="0.25280806"
                           y3="6.34281"
                           yFract="0.75151777"
                           z3="6.33878"
                           zFract="0.28527363"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12767"
                           xFract="0.2520936"
                           y3="0.01393"
                           yFract="0.00165047"
                           z3="8.43092"
                           zFract="0.37942934"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09943"
                           xFract="0.24874763"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="4.19627"
                           zFract="0.18885104"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.25992"
                           xFract="0.74169668"
                           y3="0.02452"
                           yFract="0.00290521"
                           z3="8.42525"
                           zFract="0.37917417"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.17017"
                           xFract="0.25712915"
                           y3="4.23882"
                           yFract="0.50222986"
                           z3="8.44669"
                           zFract="0.38013906"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02195"
                           xFract="0.00260071"
                           y3="6.35156"
                           yFract="0.7525545"
                           z3="8.43049"
                           zFract="0.37940999"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00213"
                           xFract="-0.00025237"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="4.23894"
                           zFract="0.19077138"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01449"
                           xFract="0.00171682"
                           y3="0.00915"
                           yFract="0.00108412"
                           z3="6.35916"
                           zFract="0.28619082"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1632"
                           xFract="0.25630332"
                           y3="2.09188"
                           yFract="0.24785308"
                           z3="6.35558"
                           zFract="0.2860297"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00917"
                           xFract="0.00108649"
                           y3="2.09823"
                           yFract="0.24860545"
                           z3="8.47433"
                           zFract="0.38138299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19298"
                           xFract="0.49679858"
                           y3="6.29953"
                           yFract="0.74638981"
                           z3="4.19057"
                           zFract="0.18859451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16126"
                           xFract="0.25607346"
                           y3="4.21586"
                           yFract="0.49950948"
                           z3="4.21797"
                           zFract="0.18982763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21158"
                           xFract="0.49900237"
                           y3="2.09276"
                           yFract="0.24795735"
                           z3="8.64484"
                           zFract="0.38905671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29687"
                           xFract="0.74607464"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="6.39552"
                           zFract="0.28782718"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30594"
                           xFract="0.74714929"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="4.22661"
                           zFract="0.19021647"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00722"
                           xFract="0.00085545"
                           y3="2.11841"
                           yFract="0.25099645"
                           z3="4.27666"
                           zFract="0.19246895"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30509"
                           xFract="0.74704858"
                           y3="4.19823"
                           yFract="0.49742062"
                           z3="8.55738"
                           zFract="0.38512061"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02284"
                           xFract="0.00270616"
                           y3="4.20821"
                           yFract="0.49860308"
                           z3="6.39591"
                           zFract="0.28784473"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23683"
                           xFract="0.50199408"
                           y3="4.20768"
                           yFract="0.49854028"
                           z3="6.41408"
                           zFract="0.28866247"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28427"
                           xFract="0.74458175"
                           y3="6.32124"
                           yFract="0.74896209"
                           z3="6.3856"
                           zFract="0.28738074"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a56" order="S"/>
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                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
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                     <bond atomRefs2="a24 a58" order="S"/>
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                     <bond atomRefs2="a25 a59" order="S"/>
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                     <bond atomRefs2="a25 a73" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.1935"
                           xFract="0.49686019"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="6.32103"
                           zFract="0.2844748"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2194"
                           xFract="0.49992891"
                           y3="2.10913"
                           yFract="0.24989692"
                           z3="4.18401"
                           zFract="0.18829928"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33198"
                           xFract="0.7502346"
                           y3="4.18833"
                           yFract="0.49624763"
                           z3="4.25697"
                           zFract="0.19158281"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20728"
                           xFract="0.49849289"
                           y3="6.36119"
                           yFract="0.7536955"
                           z3="8.51997"
                           zFract="0.38343699"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13133"
                           xFract="0.25252725"
                           y3="6.34134"
                           yFract="0.7513436"
                           z3="6.33828"
                           zFract="0.28525113"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12674"
                           xFract="0.25198341"
                           y3="0.01461"
                           yFract="0.00173104"
                           z3="8.43152"
                           zFract="0.37945635"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10066"
                           xFract="0.24889336"
                           y3="0.00134"
                           yFract="0.00015877"
                           z3="4.19771"
                           zFract="0.18891584"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.26193"
                           xFract="0.74193483"
                           y3="0.02752"
                           yFract="0.00326066"
                           z3="8.43216"
                           zFract="0.37948515"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.17205"
                           xFract="0.2573519"
                           y3="4.24055"
                           yFract="0.50243483"
                           z3="8.4526"
                           zFract="0.38040504"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0222"
                           xFract="0.00263033"
                           y3="6.35393"
                           yFract="0.75283531"
                           z3="8.43324"
                           zFract="0.37953375"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00126"
                           xFract="-0.00014929"
                           y3="6.3165"
                           yFract="0.74840047"
                           z3="4.24259"
                           zFract="0.19093564"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01342"
                           xFract="0.00159005"
                           y3="0.00727"
                           yFract="0.00086137"
                           z3="6.36521"
                           zFract="0.2864631"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.16494"
                           xFract="0.25650948"
                           y3="2.09352"
                           yFract="0.24804739"
                           z3="6.36094"
                           zFract="0.28627093"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00992"
                           xFract="0.00117536"
                           y3="2.09952"
                           yFract="0.24875829"
                           z3="8.48074"
                           zFract="0.38167147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19439"
                           xFract="0.49696564"
                           y3="6.29933"
                           yFract="0.74636611"
                           z3="4.18392"
                           zFract="0.18829523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15963"
                           xFract="0.25588033"
                           y3="4.21441"
                           yFract="0.49933768"
                           z3="4.22353"
                           zFract="0.19007786"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21242"
                           xFract="0.4991019"
                           y3="2.09534"
                           yFract="0.24826303"
                           z3="8.64518"
                           zFract="0.38907201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29749"
                           xFract="0.7461481"
                           y3="2.11265"
                           yFract="0.25031398"
                           z3="6.39914"
                           zFract="0.2879901"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30761"
                           xFract="0.74734716"
                           y3="-0.00575"
                           yFract="-0.00068128"
                           z3="4.22993"
                           zFract="0.19036589"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0066"
                           xFract="0.00078199"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="4.2788"
                           zFract="0.19256526"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30428"
                           xFract="0.74695261"
                           y3="4.19674"
                           yFract="0.49724408"
                           z3="8.56198"
                           zFract="0.38532763"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02262"
                           xFract="0.00268009"
                           y3="4.21072"
                           yFract="0.49890047"
                           z3="6.39861"
                           zFract="0.28796625"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2350"
                           xFract="0.50177725"
                           y3="4.21108"
                           yFract="0.49894313"
                           z3="6.41557"
                           zFract="0.28872952"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28261"
                           xFract="0.74438507"
                           y3="6.31987"
                           yFract="0.74879976"
                           z3="6.38824"
                           zFract="0.28749955"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.08143"
                           xFract="0.0096481"
                           y3="2.07705"
                           yFract="0.24609597"
                           z3="6.42425"
                           zFract="0.28912016"/>
                     <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="2.11622"
                           xFract="0.25073697"
                           y3="-0.01612"
                           yFract="-0.00190995"
                           z3="6.37033"
                           zFract="0.28669352"/>
                     <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="0.03077"
                           xFract="0.00364573"
                           y3="-0.03369"
                           yFract="-0.00399171"
                           z3="4.24492"
                           zFract="0.1910405"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03644"
                           xFract="-0.00431754"
                           y3="-0.00147"
                           yFract="-0.00017417"
                           z3="8.49588"
                           zFract="0.38235284"/>
                     <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="2.08722"
                           xFract="0.24730095"
                           y3="2.02801"
                           yFract="0.24028555"
                           z3="4.26597"
                           zFract="0.19198785"/>
                     <atom elementType="O"
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                           x3="2.19092"
                           xFract="0.25958768"
                           y3="2.12926"
                           yFract="0.25228199"
                           z3="8.48492"
                           zFract="0.38185959"/>
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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="4.19978"
                           xFract="0.49760427"
                           y3="2.05382"
                           yFract="0.2433436"
                           z3="6.11897"
                           zFract="0.27538119"/>
                     <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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                           xFract="0.74983175"
                           y3="0.02694"
                           yFract="0.00319194"
                           z3="6.34264"
                           zFract="0.28544734"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.14852"
                           xFract="0.49153081"
                           y3="0.17621"
                           yFract="0.02087796"
                           z3="4.21372"
                           zFract="0.18963636"/>
                     <atom elementType="O"
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                           x3="4.19352"
                           xFract="0.49686256"
                           y3="-0.15451"
                           yFract="-0.01830687"
                           z3="8.39324"
                           zFract="0.37773357"/>
                     <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="6.35237"
                           xFract="0.75265047"
                           y3="2.13874"
                           yFract="0.25340521"
                           z3="4.20177"
                           zFract="0.18909856"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.25994"
                           xFract="0.74169905"
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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="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19198"
                           xFract="0.49668009"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="6.32504"
                           zFract="0.28465527"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21899"
                           xFract="0.49988033"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="4.18933"
                           zFract="0.1885387"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33068"
                           xFract="0.75008057"
                           y3="4.18992"
                           yFract="0.49643602"
                           z3="4.26159"
                           zFract="0.19179073"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20801"
                           xFract="0.49857938"
                           y3="6.36286"
                           yFract="0.75389336"
                           z3="8.52248"
                           zFract="0.38354995"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12806"
                           xFract="0.25213981"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="6.33853"
                           zFract="0.28526238"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12587"
                           xFract="0.25188033"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="8.43254"
                           zFract="0.37950225"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10135"
                           xFract="0.24897512"
                           y3="0.00195"
                           yFract="0.00023104"
                           z3="4.19805"
                           zFract="0.18893114"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.2635"
                           xFract="0.74212085"
                           y3="0.02874"
                           yFract="0.00340521"
                           z3="8.43337"
                           zFract="0.3795396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.17184"
                           xFract="0.25732701"
                           y3="4.2410"
                           yFract="0.50248815"
                           z3="8.4564"
                           zFract="0.38057606"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02294"
                           xFract="0.00271801"
                           y3="6.35673"
                           yFract="0.75316706"
                           z3="8.43267"
                           zFract="0.3795081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00158"
                           xFract="-0.0001872"
                           y3="6.31468"
                           yFract="0.74818483"
                           z3="4.24659"
                           zFract="0.19111566"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01246"
                           xFract="0.0014763"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="6.36751"
                           zFract="0.28656661"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.16888"
                           xFract="0.2569763"
                           y3="2.09304"
                           yFract="0.24799052"
                           z3="6.36411"
                           zFract="0.28641359"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00873"
                           xFract="0.00103436"
                           y3="2.09974"
                           yFract="0.24878436"
                           z3="8.48446"
                           zFract="0.38183888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19598"
                           xFract="0.49715403"
                           y3="6.30003"
                           yFract="0.74644905"
                           z3="4.18294"
                           zFract="0.18825113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15757"
                           xFract="0.25563626"
                           y3="4.21358"
                           yFract="0.49923934"
                           z3="4.22789"
                           zFract="0.19027408"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21289"
                           xFract="0.49915758"
                           y3="2.09607"
                           yFract="0.24834953"
                           z3="8.64479"
                           zFract="0.38905446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29627"
                           xFract="0.74600355"
                           y3="2.11257"
                           yFract="0.2503045"
                           z3="6.40083"
                           zFract="0.28806616"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30755"
                           xFract="0.74734005"
                           y3="-0.00563"
                           yFract="-0.00066706"
                           z3="4.23043"
                           zFract="0.19038839"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0051"
                           xFract="0.00060427"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="4.28104"
                           zFract="0.19266607"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3063"
                           xFract="0.74719194"
                           y3="4.19453"
                           yFract="0.49698223"
                           z3="8.56394"
                           zFract="0.38541584"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02079"
                           xFract="0.00246327"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="6.39999"
                           zFract="0.28802835"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23415"
                           xFract="0.50167654"
                           y3="4.21097"
                           yFract="0.49893009"
                           z3="6.41646"
                           zFract="0.28876958"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28346"
                           xFract="0.74448578"
                           y3="6.31896"
                           yFract="0.74869194"
                           z3="6.3896"
                           zFract="0.28756076"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.07851"
                           xFract="0.00930213"
                           y3="2.07807"
                           yFract="0.24621682"
                           z3="6.42404"
                           zFract="0.28911071"/>
                     <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="2.11737"
                           xFract="0.25087322"
                           y3="-0.01604"
                           yFract="-0.00190047"
                           z3="6.36973"
                           zFract="0.28666652"/>
                     <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="0.0290"
                           xFract="0.00343602"
                           y3="-0.03017"
                           yFract="-0.00357464"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03747"
                           xFract="-0.00443957"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="8.49869"
                           zFract="0.3824793"/>
                     <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="2.08855"
                           xFract="0.24745853"
                           y3="2.03025"
                           yFract="0.24055095"
                           z3="4.26668"
                           zFract="0.1920198"/>
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                           xFract="0.25965758"
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                           yFract="0.25241114"
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                           zFract="0.38194599"/>
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                           zFract="0.2854982"/>
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                           yFract="0.74395735"
                           z3="4.25788"
                           zFract="0.19162376"/>
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                           xFract="0.73900592"
                           y3="6.35876"
                           yFract="0.75340758"
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a38 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>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.19267"
                           xFract="0.49676185"
                           y3="0.00074"
                           yFract="0.00008768"
                           z3="6.32323"
                           zFract="0.28457381"/>
                     <atom elementType="Ni"
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                           x3="4.21917"
                           xFract="0.49990166"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="4.18693"
                           zFract="0.18843069"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33127"
                           xFract="0.75015047"
                           y3="4.1892"
                           yFract="0.49635071"
                           z3="4.25951"
                           zFract="0.19169712"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20768"
                           xFract="0.49854028"
                           y3="6.36211"
                           yFract="0.7538045"
                           z3="8.52135"
                           zFract="0.3834991"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12953"
                           xFract="0.25231398"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="6.33842"
                           zFract="0.28525743"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12626"
                           xFract="0.25192654"
                           y3="0.0144"
                           yFract="0.00170616"
                           z3="8.43208"
                           zFract="0.37948155"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10104"
                           xFract="0.24893839"
                           y3="0.00167"
                           yFract="0.00019787"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.26279"
                           xFract="0.74203673"
                           y3="0.02819"
                           yFract="0.00334005"
                           z3="8.43282"
                           zFract="0.37951485"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.17193"
                           xFract="0.25733768"
                           y3="4.24079"
                           yFract="0.50246327"
                           z3="8.45468"
                           zFract="0.38049865"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0226"
                           xFract="0.00267773"
                           y3="6.35547"
                           yFract="0.75301777"
                           z3="8.43293"
                           zFract="0.3795198"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00144"
                           xFract="-0.00017062"
                           y3="6.3155"
                           yFract="0.74828199"
                           z3="4.24478"
                           zFract="0.1910342"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01289"
                           xFract="0.00152725"
                           y3="0.00575"
                           yFract="0.00068128"
                           z3="6.36647"
                           zFract="0.2865198"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1671"
                           xFract="0.2567654"
                           y3="2.09326"
                           yFract="0.24801659"
                           z3="6.36268"
                           zFract="0.28634923"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00927"
                           xFract="0.00109834"
                           y3="2.09965"
                           yFract="0.2487737"
                           z3="8.48278"
                           zFract="0.38176328"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19526"
                           xFract="0.49706872"
                           y3="6.29971"
                           yFract="0.74641114"
                           z3="4.18338"
                           zFract="0.18827093"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1585"
                           xFract="0.25574645"
                           y3="4.21396"
                           yFract="0.49928436"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21268"
                           xFract="0.4991327"
                           y3="2.09574"
                           yFract="0.24831043"
                           z3="8.64496"
                           zFract="0.38906211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29682"
                           xFract="0.74606872"
                           y3="2.11261"
                           yFract="0.25030924"
                           z3="6.40007"
                           zFract="0.28803195"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30758"
                           xFract="0.7473436"
                           y3="-0.00569"
                           yFract="-0.00067417"
                           z3="4.2302"
                           zFract="0.19037804"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00578"
                           xFract="0.00068483"
                           y3="2.11685"
                           yFract="0.25081161"
                           z3="4.28003"
                           zFract="0.19262061"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30539"
                           xFract="0.74708412"
                           y3="4.19553"
                           yFract="0.49710071"
                           z3="8.56306"
                           zFract="0.38537624"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02162"
                           xFract="0.00256161"
                           y3="4.21148"
                           yFract="0.49899052"
                           z3="6.39937"
                           zFract="0.28800045"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23454"
                           xFract="0.50172275"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="6.41606"
                           zFract="0.28875158"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28308"
                           xFract="0.74444076"
                           y3="6.31937"
                           yFract="0.74874052"
                           z3="6.38898"
                           zFract="0.28753285"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.07983"
                           xFract="0.00945853"
                           y3="2.07761"
                           yFract="0.24616232"
                           z3="6.42413"
                           zFract="0.28911476"/>
                     <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="2.11685"
                           xFract="0.25081161"
                           y3="-0.01608"
                           yFract="-0.00190521"
                           z3="6.3700"
                           zFract="0.28667867"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
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                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" 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">-0.001 0.004 0.002 0.002 -0.001 0.008 -0.000 0.007 0.003 0.004 0.002 0.002 0.003 0.000 0.002 0.000 0.002 0.001 0.000 -0.001 -0.002 0.002 0.006 0.006 -0.004 0.007 0.001 0.007 0.001 -0.003 0.002 -0.002 -0.001 0.008 0.007 0.000 -0.001 0.002 0.002 -0.000 0.011 0.001 0.009 0.019 0.003 0.008 0.004 0.005 0.009 0.004 0.002 0.008 0.005 0.008 -0.004 0.008 0.009 0.007 0.012 0.001 0.004 0.004 0.001 0.005 0.004 0.003 0.000 -0.002 0.010 0.009 -0.001 0.010 0.011 0.007 0.001 0.003 0.001 -0.001 0.007 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.002 0.000 0.002 0.002 -0.002 0.007 -0.005 0.012 0.001 0.005 0.003 0.003 0.002 0.000 0.002 0.002 0.003 0.003 0.003 -0.000 -0.001 0.002 0.005 0.006 -0.002 0.006 0.000 0.006 0.001 -0.001 0.001 0.001 -0.002 0.009 0.009 0.003 -0.000 0.003 0.007 0.004 0.245 0.037 0.108 0.243 0.017 0.097 0.047 0.078 0.112 0.047 0.027 0.099 0.071 0.113 -0.100 0.018 0.111 0.085 0.231 0.026 0.057 0.054 0.005 0.054 0.021 0.007 0.003 -0.046 0.095 0.134 -0.065 0.213 0.139 0.112 -0.021 -0.057 -0.006 -0.060 0.100 0.025</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.348 0.848 1.209 0.470 1.516 1.248 1.290 1.484 1.229 1.289 0.001 0.001 0.000 -0.000 0.000 0.001 0.001 0.001 0.002 -0.000 0.552 0.279 -0.447 -0.388 0.587 -0.293 -0.481 -0.404 -0.086 0.488 -0.002 -0.003 -0.008 0.008 0.018 0.003 0.001 0.002 0.016 0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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">1.344 0.852 1.213 0.474 1.512 1.263 1.285 1.503 1.233 1.297 0.005 0.006 0.006 0.000 0.004 0.003 0.006 0.006 0.005 -0.001 0.548 0.283 -0.437 -0.376 0.581 -0.280 -0.480 -0.392 -0.085 0.484 0.001 -0.004 -0.011 0.025 0.033 0.007 -0.001 0.007 0.026 0.019 0.256 0.038 0.117 0.262 0.020 0.105 0.051 0.082 0.121 0.051 0.030 0.107 0.076 0.121 -0.105 0.026 0.120 0.091 0.243 0.027 0.062 0.058 0.006 0.059 0.025 0.009 0.004 -0.048 0.105 0.143 -0.066 0.223 0.150 0.119 -0.020 -0.054 -0.005 -0.062 0.107 0.026</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.279</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.573</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.791</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.644</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.30730074</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.29528602</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.30129338</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6117</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1506473E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.19324"
                        xFract="0.49682938"
                        y3="0.00093"
                        yFract="0.00011019"
                        z3="6.3258"
                        zFract="0.28468947"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2203"
                        xFract="0.50003555"
                        y3="2.10931"
                        yFract="0.24991825"
                        z3="4.18498"
                        zFract="0.18834293"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.33111"
                        xFract="0.75013152"
                        y3="4.18911"
                        yFract="0.49634005"
                        z3="4.26135"
                        zFract="0.19177993"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.20825"
                        xFract="0.49860782"
                        y3="6.36007"
                        yFract="0.7535628"
                        z3="8.52158"
                        zFract="0.38350945"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1310"
                        xFract="0.25248815"
                        y3="6.34114"
                        yFract="0.75131991"
                        z3="6.33844"
                        zFract="0.28525833"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.12645"
                        xFract="0.25194905"
                        y3="0.01389"
                        yFract="0.00164573"
                        z3="8.43355"
                        zFract="0.3795477"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.10082"
                        xFract="0.24891232"
                        y3="0.00194"
                        yFract="0.00022986"
                        z3="4.19721"
                        zFract="0.18889334"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.26288"
                        xFract="0.74204739"
                        y3="0.0281"
                        yFract="0.00332938"
                        z3="8.43275"
                        zFract="0.3795117"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.17203"
                        xFract="0.25734953"
                        y3="4.24111"
                        yFract="0.50250118"
                        z3="8.45775"
                        zFract="0.38063681"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.02367"
                        xFract="0.0028045"
                        y3="6.35624"
                        yFract="0.753109"
                        z3="8.43331"
                        zFract="0.3795369"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="-0.00145"
                        xFract="-0.0001718"
                        y3="6.31476"
                        yFract="0.74819431"
                        z3="4.24509"
                        zFract="0.19104815"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.01272"
                        xFract="0.00150711"
                        y3="0.00657"
                        yFract="0.00077844"
                        z3="6.36576"
                        zFract="0.28648785"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.16721"
                        xFract="0.25677844"
                        y3="2.09338"
                        yFract="0.24803081"
                        z3="6.36482"
                        zFract="0.28644554"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.00826"
                        xFract="0.00097867"
                        y3="2.0999"
                        yFract="0.24880332"
                        z3="8.48403"
                        zFract="0.38181953"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.19612"
                        xFract="0.49717062"
                        y3="6.30063"
                        yFract="0.74652014"
                        z3="4.1838"
                        zFract="0.18828983"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.15657"
                        xFract="0.25551777"
                        y3="4.21345"
                        yFract="0.49922393"
                        z3="4.22926"
                        zFract="0.19033573"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.21321"
                        xFract="0.4991955"
                        y3="2.09635"
                        yFract="0.2483827"
                        z3="8.64568"
                        zFract="0.38909451"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.29629"
                        xFract="0.74600592"
                        y3="2.11228"
                        yFract="0.25027014"
                        z3="6.4009"
                        zFract="0.28806931"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.30764"
                        xFract="0.74735071"
                        y3="-0.00537"
                        yFract="-0.00063626"
                        z3="4.23015"
                        zFract="0.19037579"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.00518"
                        xFract="0.00061374"
                        y3="2.11619"
                        yFract="0.25073341"
                        z3="4.28244"
                        zFract="0.19272907"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.30719"
                        xFract="0.74729739"
                        y3="4.19413"
                        yFract="0.49693483"
                        z3="8.56508"
                        zFract="0.38546715"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.02084"
                        xFract="0.00246919"
                        y3="4.21022"
                        yFract="0.49884123"
                        z3="6.4008"
                        zFract="0.28806481"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.23303"
                        xFract="0.50154384"
                        y3="4.21209"
                        yFract="0.4990628"
                        z3="6.41784"
                        zFract="0.28883168"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.28221"
                        xFract="0.74433768"
                        y3="6.31958"
                        yFract="0.7487654"
                        z3="6.39018"
                        zFract="0.28758686"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        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="0.07879"
                        xFract="0.00933531"
                        y3="2.07787"
                        yFract="0.24619313"
                        z3="6.42639"
                        zFract="0.28921647"/>
                  <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="2.11609"
                        xFract="0.25072156"
                        y3="-0.01572"
                        yFract="-0.00186256"
                        z3="6.37103"
                        zFract="0.28672502"/>
                  <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="0.02981"
                        xFract="0.00353199"
                        y3="-0.03038"
                        yFract="-0.00359953"
                        z3="4.24356"
                        zFract="0.1909793"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.03783"
                        xFract="-0.00448223"
                        y3="-0.00354"
                        yFract="-0.00041943"
                        z3="8.49875"
                        zFract="0.382482"/>
                  <atom elementType="O"
                        id="a48"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a49"
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   </module>
</module>
