<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.28485998"/>
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.0000"
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                        yFract="0.5000"
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                        zFract="0.09495"/>
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                        id="a38"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        yFract="0.2500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
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                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
                  <bond atomRefs2="a38 a74" order="S"/>
                  <bond atomRefs2="a38 a80" order="S"/>
                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
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                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
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               <parameter dictRef="v:nwrite">
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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">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49999645"
                           y3="4.21063"
                           yFract="0.49888981"
                           z3="6.33521"
                           zFract="0.28511296"/>
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                           xFract="0.25004384"
                           y3="2.10564"
                           yFract="0.24948341"
                           z3="6.34991"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
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                           y3="0.00888"
                           yFract="0.00105213"
                           z3="4.23816"
                           zFract="0.19073627"/>
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                           xFract="0.50019313"
                           y3="2.10191"
                           yFract="0.24904147"
                           z3="8.43995"
                           zFract="0.37983573"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50052607"
                           y3="6.34196"
                           yFract="0.75141706"
                           z3="8.42953"
                           zFract="0.37936679"/>
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                           x3="2.10233"
                           xFract="0.24909123"
                           y3="4.21296"
                           yFract="0.49916588"
                           z3="8.42859"
                           zFract="0.37932448"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="2.10795"
                           yFract="0.24975711"
                           z3="4.22491"
                           zFract="0.19013996"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00402"
                           xFract="-0.0004763"
                           y3="6.33212"
                           yFract="0.75025118"
                           z3="4.2288"
                           zFract="0.19031503"/>
                     <atom elementType="Mg"
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                           x3="4.22159"
                           xFract="0.50018839"
                           y3="0.01387"
                           yFract="0.00164336"
                           z3="6.33705"
                           zFract="0.28519577"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00041232"
                           y3="4.21872"
                           yFract="0.49984834"
                           z3="6.33579"
                           zFract="0.28513906"/>
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                           x3="6.33211"
                           xFract="0.75025"
                           y3="2.10443"
                           yFract="0.24934005"
                           z3="6.3388"
                           zFract="0.28527453"/>
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                           xFract="-0.00052488"
                           y3="-0.00179"
                           yFract="-0.00021209"
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                           zFract="0.28616787"/>
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                           xFract="0.74950948"
                           y3="4.21637"
                           yFract="0.49956991"
                           z3="4.22081"
                           zFract="0.18995545"/>
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                           x3="2.1153"
                           xFract="0.25062796"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="4.22071"
                           zFract="0.18995095"/>
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                           yFract="0.24932938"
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                           zFract="0.38116247"/>
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                           xFract="0.75039573"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="8.47676"
                           zFract="0.38149235"/>
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                           x3="0.0003"
                           xFract="0.00003555"
                           y3="6.33441"
                           yFract="0.75052251"
                           z3="8.47931"
                           zFract="0.38160711"/>
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                           xFract="0.49971682"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="4.22307"
                           zFract="0.19005716"/>
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                           x3="2.10928"
                           xFract="0.24991469"
                           y3="0.00335"
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                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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="4.21993"
                           xFract="0.49999171"
                           y3="4.19753"
                           yFract="0.49733768"
                           z3="6.34307"
                           zFract="0.2854667"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11088"
                           xFract="0.25010427"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="6.37833"
                           zFract="0.28705356"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12111"
                           xFract="0.25131635"
                           y3="0.02131"
                           yFract="0.00252488"
                           z3="4.26385"
                           zFract="0.19189244"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22392"
                           xFract="0.50046445"
                           y3="2.0906"
                           yFract="0.24770142"
                           z3="8.44043"
                           zFract="0.37985734"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23066"
                           xFract="0.50126303"
                           y3="6.35867"
                           yFract="0.75339692"
                           z3="8.41546"
                           zFract="0.37873357"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09162"
                           xFract="0.24782227"
                           y3="4.20311"
                           yFract="0.49799882"
                           z3="8.41319"
                           zFract="0.37863141"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="4.23205"
                           zFract="0.1904613"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00964"
                           xFract="-0.00114218"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="4.24138"
                           zFract="0.19088119"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22381"
                           xFract="0.50045142"
                           y3="0.03327"
                           yFract="0.00394194"
                           z3="6.34748"
                           zFract="0.28566517"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00834"
                           xFract="-0.00098815"
                           y3="4.21693"
                           yFract="0.49963626"
                           z3="6.34446"
                           zFract="0.28552925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33507"
                           xFract="0.75060071"
                           y3="2.09665"
                           yFract="0.24841825"
                           z3="6.35168"
                           zFract="0.28585419"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01061"
                           xFract="-0.00125711"
                           y3="-0.00429"
                           yFract="-0.00050829"
                           z3="6.3993"
                           zFract="0.2879973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32007"
                           xFract="0.74882346"
                           y3="4.21128"
                           yFract="0.49896682"
                           z3="4.22223"
                           zFract="0.19001935"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12272"
                           xFract="0.25150711"
                           y3="4.20815"
                           yFract="0.49859597"
                           z3="4.22199"
                           zFract="0.19000855"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00674"
                           xFract="-0.00079858"
                           y3="2.09643"
                           yFract="0.24839218"
                           z3="8.51115"
                           zFract="0.38304005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="8.52872"
                           zFract="0.38383078"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00073"
                           xFract="0.00008649"
                           y3="6.34059"
                           yFract="0.75125474"
                           z3="8.53484"
                           zFract="0.38410621"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21428"
                           xFract="0.49932227"
                           y3="2.12494"
                           yFract="0.25177014"
                           z3="4.22765"
                           zFract="0.19026328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10827"
                           xFract="0.24979502"
                           y3="0.00803"
                           yFract="0.00095142"
                           z3="8.51209"
                           zFract="0.38308236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22475"
                           xFract="0.5005628"
                           y3="6.31483"
                           yFract="0.74820261"
                           z3="4.21332"
                           zFract="0.18961836"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3565"
                           xFract="0.75313981"
                           y3="6.34476"
                           yFract="0.75174882"
                           z3="6.36418"
                           zFract="0.28641674"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.08395"
                           xFract="0.24691351"
                           y3="6.34041"
                           yFract="0.75123341"
                           z3="6.35008"
                           zFract="0.28578218"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34538"
                           xFract="0.75182227"
                           y3="4.20829"
                           yFract="0.49861256"
                           z3="8.4607"
                           zFract="0.38076958"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32442"
                           xFract="0.74933886"
                           y3="0.01246"
                           yFract="0.0014763"
                           z3="4.24043"
                           zFract="0.19083843"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.05966"
                           xFract="0.00706872"
                           y3="2.15081"
                           yFract="0.25483531"
                           z3="6.20995"
                           zFract="0.2794757"/>
                     <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="2.15981"
                           xFract="0.25590166"
                           y3="0.06401"
                           yFract="0.00758412"
                           z3="6.19718"
                           zFract="0.27890099"/>
                     <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="0.04517"
                           xFract="0.0053519"
                           y3="0.00273"
                           yFract="0.00032346"
                           z3="4.21048"
                           zFract="0.18949055"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="0.01363"
                           yFract="0.00161493"
                           z3="8.42194"
                           zFract="0.3790252"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24759242"
                           y3="2.04551"
                           yFract="0.242359"
                           z3="4.20874"
                           zFract="0.18941224"/>
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                     <bond atomRefs2="a31 a76" order="S"/>
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                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21891"
                           xFract="0.49987085"
                           y3="4.19413"
                           yFract="0.49693483"
                           z3="6.35959"
                           zFract="0.28621017"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="2.10093"
                           yFract="0.24892536"
                           z3="6.37105"
                           zFract="0.28672592"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11576"
                           xFract="0.25068246"
                           y3="0.02206"
                           yFract="0.00261374"
                           z3="4.22463"
                           zFract="0.19012736"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22469"
                           xFract="0.50055569"
                           y3="2.09159"
                           yFract="0.24781872"
                           z3="8.45057"
                           zFract="0.38031368"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23019"
                           xFract="0.50120735"
                           y3="6.36236"
                           yFract="0.75383412"
                           z3="8.41659"
                           zFract="0.37878443"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09334"
                           xFract="0.24802607"
                           y3="4.19926"
                           yFract="0.49754265"
                           z3="8.41444"
                           zFract="0.37868767"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00123"
                           xFract="0.00014573"
                           y3="2.10499"
                           yFract="0.2494064"
                           z3="4.21328"
                           zFract="0.18961656"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00954"
                           xFract="-0.00113033"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="4.20138"
                           zFract="0.18908101"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22868"
                           xFract="0.50102844"
                           y3="0.04444"
                           yFract="0.0052654"
                           z3="6.34823"
                           zFract="0.28569892"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01065"
                           xFract="-0.00126185"
                           y3="4.21018"
                           yFract="0.49883649"
                           z3="6.34251"
                           zFract="0.28544149"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34926"
                           xFract="0.75228199"
                           y3="2.08932"
                           yFract="0.24754976"
                           z3="6.35203"
                           zFract="0.28586994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02152"
                           xFract="-0.00254976"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="6.41394"
                           zFract="0.28865617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32799"
                           xFract="0.74976185"
                           y3="4.21106"
                           yFract="0.49894076"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1149"
                           xFract="0.25058057"
                           y3="4.20435"
                           yFract="0.49814573"
                           z3="4.22792"
                           zFract="0.19027543"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0091"
                           xFract="-0.0010782"
                           y3="2.09325"
                           yFract="0.2480154"
                           z3="8.52894"
                           zFract="0.38384068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33607"
                           xFract="0.75071919"
                           y3="0.01368"
                           yFract="0.00162085"
                           z3="8.56326"
                           zFract="0.38538524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00519"
                           xFract="0.00061493"
                           y3="6.34083"
                           yFract="0.75128318"
                           z3="8.56735"
                           zFract="0.38556931"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21405"
                           xFract="0.49929502"
                           y3="2.12718"
                           yFract="0.25203555"
                           z3="4.23398"
                           zFract="0.19054815"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11107"
                           xFract="0.25012678"
                           y3="0.0057"
                           yFract="0.00067536"
                           z3="8.53718"
                           zFract="0.38421152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2263"
                           xFract="0.50074645"
                           y3="6.31316"
                           yFract="0.74800474"
                           z3="4.21982"
                           zFract="0.18991089"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37132"
                           xFract="0.75489573"
                           y3="6.35609"
                           yFract="0.75309123"
                           z3="6.37807"
                           zFract="0.28704185"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.06898"
                           xFract="0.24513981"
                           y3="6.3474"
                           yFract="0.75206161"
                           z3="6.35972"
                           zFract="0.28621602"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34629"
                           xFract="0.75193009"
                           y3="4.20286"
                           yFract="0.49796919"
                           z3="8.46925"
                           zFract="0.38115437"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3260"
                           xFract="0.74952607"
                           y3="0.01564"
                           yFract="0.00185308"
                           z3="4.22214"
                           zFract="0.1900153"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.0947"
                           xFract="0.01122038"
                           y3="2.15248"
                           yFract="0.25503318"
                           z3="6.21881"
                           zFract="0.27987444"/>
                     <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="2.17939"
                           xFract="0.25822156"
                           y3="0.08322"
                           yFract="0.00986019"
                           z3="6.16321"
                           zFract="0.27737219"/>
                     <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="0.06689"
                           xFract="0.00792536"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="4.22553"
                           zFract="0.19016787"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22097"
                           xFract="0.50011493"
                           y3="4.1955"
                           yFract="0.49709716"
                           z3="6.37608"
                           zFract="0.2869523"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10442"
                           xFract="0.24933886"
                           y3="2.09372"
                           yFract="0.24807109"
                           z3="6.35229"
                           zFract="0.28588164"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="0.00891"
                           yFract="0.00105569"
                           z3="4.17068"
                           zFract="0.18769937"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22261"
                           xFract="0.50030924"
                           y3="2.09049"
                           yFract="0.24768839"
                           z3="8.46855"
                           zFract="0.38112286"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22989"
                           xFract="0.5011718"
                           y3="6.36652"
                           yFract="0.75432701"
                           z3="8.42106"
                           zFract="0.3789856"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09822"
                           xFract="0.24860427"
                           y3="4.18932"
                           yFract="0.49636493"
                           z3="8.42353"
                           zFract="0.37909676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00897"
                           xFract="0.0010628"
                           y3="2.10635"
                           yFract="0.24956754"
                           z3="4.20032"
                           zFract="0.1890333"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="4.18631"
                           zFract="0.18840279"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21465"
                           xFract="0.49936611"
                           y3="0.05534"
                           yFract="0.00655687"
                           z3="6.34797"
                           zFract="0.28568722"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01511"
                           xFract="-0.00179028"
                           y3="4.20198"
                           yFract="0.49786493"
                           z3="6.33812"
                           zFract="0.28524392"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3666"
                           xFract="0.75433649"
                           y3="2.0819"
                           yFract="0.24667062"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03395"
                           xFract="-0.00402251"
                           y3="0.01376"
                           yFract="0.00163033"
                           z3="6.41358"
                           zFract="0.28863996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33382"
                           xFract="0.75045261"
                           y3="4.2135"
                           yFract="0.49922986"
                           z3="4.22377"
                           zFract="0.19008866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11115"
                           xFract="0.25013626"
                           y3="4.20377"
                           yFract="0.49807701"
                           z3="4.23509"
                           zFract="0.19059811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01233"
                           xFract="-0.0014609"
                           y3="2.09027"
                           yFract="0.24766232"
                           z3="8.5474"
                           zFract="0.38467147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32875"
                           xFract="0.7498519"
                           y3="0.01606"
                           yFract="0.00190284"
                           z3="8.6072"
                           zFract="0.38736274"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00921"
                           xFract="0.00109123"
                           y3="6.33961"
                           yFract="0.75113863"
                           z3="8.6069"
                           zFract="0.38734923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21495"
                           xFract="0.49940166"
                           y3="2.13348"
                           yFract="0.25278199"
                           z3="4.2474"
                           zFract="0.19115212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11695"
                           xFract="0.25082346"
                           y3="0.00183"
                           yFract="0.00021682"
                           z3="8.5644"
                           zFract="0.38543654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22649"
                           xFract="0.50076896"
                           y3="6.31045"
                           yFract="0.74768365"
                           z3="4.23661"
                           zFract="0.19066652"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39034"
                           xFract="0.75714929"
                           y3="6.3751"
                           yFract="0.7553436"
                           z3="6.39761"
                           zFract="0.28792124"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.05235"
                           xFract="0.24316943"
                           y3="6.37457"
                           yFract="0.75528081"
                           z3="6.36757"
                           zFract="0.28656931"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34609"
                           xFract="0.7519064"
                           y3="4.19571"
                           yFract="0.49712204"
                           z3="8.48038"
                           zFract="0.38165527"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32488"
                           xFract="0.74939336"
                           y3="0.01577"
                           yFract="0.00186848"
                           z3="4.19867"
                           zFract="0.18895905"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.14239"
                           xFract="0.01687085"
                           y3="2.14189"
                           yFract="0.25377844"
                           z3="6.23883"
                           zFract="0.28077543"/>
                     <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="2.18989"
                           xFract="0.25946564"
                           y3="0.10146"
                           yFract="0.01202133"
                           z3="6.13378"
                           zFract="0.2760477"/>
                     <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="0.0981"
                           xFract="0.01162322"
                           y3="0.00785"
                           yFract="0.00093009"
                           z3="4.24632"
                           zFract="0.19110351"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00043"
                           xFract="0.00005095"
                           y3="0.04029"
                           yFract="0.0047737"
                           z3="8.42199"
                           zFract="0.37902745"/>
                     <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="2.10942"
                           xFract="0.24993128"
                           y3="1.97493"
                           yFract="0.23399645"
                           z3="4.16407"
                           zFract="0.18740189"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14491"
                           xFract="0.25413626"
                           y3="2.06094"
                           yFract="0.2441872"
                           z3="8.41951"
                           zFract="0.37891584"/>
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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="0.48205806"
                           y3="2.14147"
                           yFract="0.25372867"
                           z3="6.39366"
                           zFract="0.28774347"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73814336"
                           y3="0.03643"
                           yFract="0.00431635"
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                           zFract="0.27911881"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48599171"
                           y3="0.02129"
                           yFract="0.00252251"
                           z3="4.18859"
                           zFract="0.1885054"/>
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                           xFract="0.49958412"
                           y3="0.03668"
                           yFract="0.00434597"
                           z3="8.4561"
                           zFract="0.38056256"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75257109"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="4.20526"
                           zFract="0.18925563"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28067"
                           xFract="0.74415521"
                           y3="2.07008"
                           yFract="0.24527014"
                           z3="8.47438"
                           zFract="0.38138524"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.00709"
                           xFract="0.00084005"
                           y3="6.26035"
                           yFract="0.74174763"
                           z3="6.21042"
                           zFract="0.27949685"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11735"
                           xFract="0.25087085"
                           y3="4.13379"
                           yFract="0.48978555"
                           z3="6.35229"
                           zFract="0.28588164"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.05031"
                           xFract="0.0059609"
                           y3="4.20956"
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" 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.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50013389"
                           y3="4.19573"
                           yFract="0.49712441"
                           z3="6.37622"
                           zFract="0.2869586"/>
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                           x3="2.10503"
                           xFract="0.24941114"
                           y3="2.09326"
                           yFract="0.24801659"
                           z3="6.3516"
                           zFract="0.28585059"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11695"
                           xFract="0.25082346"
                           y3="0.00815"
                           yFract="0.00096564"
                           z3="4.16953"
                           zFract="0.18764761"/>
                     <atom elementType="Ni"
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                           x3="4.22246"
                           xFract="0.50029147"
                           y3="2.09038"
                           yFract="0.24767536"
                           z3="8.46907"
                           zFract="0.38114626"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.50117299"
                           y3="6.36657"
                           yFract="0.75433294"
                           z3="8.42125"
                           zFract="0.37899415"/>
                     <atom elementType="Mg"
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                           x3="2.09841"
                           xFract="0.24862678"
                           y3="4.18895"
                           yFract="0.49632109"
                           z3="8.42397"
                           zFract="0.37911656"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00929"
                           xFract="0.00110071"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="4.20048"
                           zFract="0.1890405"/>
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                           id="a17"
                           x3="-0.00442"
                           xFract="-0.0005237"
                           y3="6.33356"
                           yFract="0.7504218"
                           z3="4.18734"
                           zFract="0.18844914"/>
                     <atom elementType="Mg"
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                           x3="4.21365"
                           xFract="0.49924763"
                           y3="0.05542"
                           yFract="0.00656635"
                           z3="6.34792"
                           zFract="0.28568497"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="-0.01525"
                           xFract="-0.00180687"
                           y3="4.20184"
                           yFract="0.49784834"
                           z3="6.33797"
                           zFract="0.28523717"/>
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                           x3="6.36689"
                           xFract="0.75437085"
                           y3="2.08183"
                           yFract="0.24666232"
                           z3="6.35302"
                           zFract="0.28591449"/>
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                           y3="0.01404"
                           yFract="0.00166351"
                           z3="6.41288"
                           zFract="0.28860846"/>
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                           xFract="0.75044668"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="4.22391"
                           zFract="0.19009496"/>
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                           id="a24"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="4.20391"
                           yFract="0.4980936"
                           z3="4.23521"
                           zFract="0.19060351"/>
                     <atom elementType="Cu"
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                           xFract="-0.00146919"
                           y3="2.09025"
                           yFract="0.24765995"
                           z3="8.54759"
                           zFract="0.38468002"/>
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                           id="a26"
                           x3="6.32844"
                           xFract="0.74981517"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="8.60801"
                           zFract="0.38739919"/>
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                           id="a27"
                           x3="0.00923"
                           xFract="0.0010936"
                           y3="6.33953"
                           yFract="0.75112915"
                           z3="8.60756"
                           zFract="0.38737894"/>
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                           id="a28"
                           x3="4.21501"
                           xFract="0.49940877"
                           y3="2.13373"
                           yFract="0.25281161"
                           z3="4.24784"
                           zFract="0.19117192"/>
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                           x3="2.11715"
                           xFract="0.25084716"
                           y3="0.00172"
                           yFract="0.00020379"
                           z3="8.56473"
                           zFract="0.3854514"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22643"
                           xFract="0.50076185"
                           y3="6.31038"
                           yFract="0.74767536"
                           z3="4.23723"
                           zFract="0.19069442"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a76" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="4.19714"
                           yFract="0.49729147"
                           z3="6.37705"
                           zFract="0.28699595"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10872"
                           xFract="0.24984834"
                           y3="2.09049"
                           yFract="0.24768839"
                           z3="6.34743"
                           zFract="0.28566292"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11873"
                           xFract="0.25103436"
                           y3="0.00359"
                           yFract="0.00042536"
                           z3="4.16267"
                           zFract="0.18733888"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22155"
                           xFract="0.50018365"
                           y3="2.08974"
                           yFract="0.24759953"
                           z3="8.47218"
                           zFract="0.38128623"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22993"
                           xFract="0.50117654"
                           y3="6.36692"
                           yFract="0.75437441"
                           z3="8.42241"
                           zFract="0.37904635"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09954"
                           xFract="0.24876066"
                           y3="4.18674"
                           yFract="0.49605924"
                           z3="8.42662"
                           zFract="0.37923582"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01123"
                           xFract="0.00133057"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="4.20144"
                           zFract="0.18908371"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00285"
                           xFract="-0.00033768"
                           y3="6.33265"
                           yFract="0.75031398"
                           z3="4.19354"
                           zFract="0.18872817"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20765"
                           xFract="0.49853673"
                           y3="0.0559"
                           yFract="0.00662322"
                           z3="6.34763"
                           zFract="0.28567192"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01608"
                           xFract="-0.00190521"
                           y3="4.20102"
                           yFract="0.49775118"
                           z3="6.33706"
                           zFract="0.28519622"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.36866"
                           xFract="0.75458057"
                           y3="2.08143"
                           yFract="0.24661493"
                           z3="6.35324"
                           zFract="0.28592439"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03518"
                           xFract="-0.00416825"
                           y3="0.01576"
                           yFract="0.0018673"
                           z3="6.40867"
                           zFract="0.28841899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33349"
                           xFract="0.75041351"
                           y3="4.21451"
                           yFract="0.49934953"
                           z3="4.22477"
                           zFract="0.19013366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11225"
                           xFract="0.25026659"
                           y3="4.20478"
                           yFract="0.49819668"
                           z3="4.23593"
                           zFract="0.19063591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01281"
                           xFract="-0.00151777"
                           y3="2.09015"
                           yFract="0.2476481"
                           z3="8.54871"
                           zFract="0.38473042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32657"
                           xFract="0.7495936"
                           y3="0.01585"
                           yFract="0.00187796"
                           z3="8.61288"
                           zFract="0.38761836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00931"
                           xFract="0.00110308"
                           y3="6.33905"
                           yFract="0.75107227"
                           z3="8.61154"
                           zFract="0.38755806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21537"
                           xFract="0.49945142"
                           y3="2.13519"
                           yFract="0.2529846"
                           z3="4.25051"
                           zFract="0.19129208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11831"
                           xFract="0.2509846"
                           y3="0.0011"
                           yFract="0.00013033"
                           z3="8.56671"
                           zFract="0.3855405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22606"
                           xFract="0.50071801"
                           y3="6.30996"
                           yFract="0.74762559"
                           z3="4.24096"
                           zFract="0.19086229"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39284"
                           xFract="0.7574455"
                           y3="6.37872"
                           yFract="0.75577251"
                           z3="6.40062"
                           zFract="0.28805671"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.05082"
                           xFract="0.24298815"
                           y3="6.38277"
                           yFract="0.75625237"
                           z3="6.36746"
                           zFract="0.28656436"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34571"
                           xFract="0.75186137"
                           y3="4.19473"
                           yFract="0.49700592"
                           z3="8.48188"
                           zFract="0.38172277"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32393"
                           xFract="0.74928081"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="4.19558"
                           zFract="0.18881998"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.14934"
                           xFract="0.01769431"
                           y3="2.13727"
                           yFract="0.25323104"
                           z3="6.24366"
                           zFract="0.2809928"/>
                     <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="2.18755"
                           xFract="0.25918839"
                           y3="0.10222"
                           yFract="0.01211137"
                           z3="6.13351"
                           zFract="0.27603555"/>
                     <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="0.10305"
                           xFract="0.01220972"
                           y3="0.00736"
                           yFract="0.00087204"
                           z3="4.24942"
                           zFract="0.19124302"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00055"
                           xFract="0.00006517"
                           y3="0.04225"
                           yFract="0.00500592"
                           z3="8.42689"
                           zFract="0.37924797"/>
                     <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="2.11367"
                           xFract="0.25043483"
                           y3="1.97078"
                           yFract="0.23350474"
                           z3="4.15476"
                           zFract="0.1869829"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14407"
                           xFract="0.25403673"
                           y3="2.05985"
                           yFract="0.24405806"
                           z3="8.42449"
                           zFract="0.37913996"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22267"
                           xFract="0.50031635"
                           y3="4.19797"
                           yFract="0.49738981"
                           z3="6.37754"
                           zFract="0.287018"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11092"
                           xFract="0.250109"
                           y3="2.08885"
                           yFract="0.24749408"
                           z3="6.34496"
                           zFract="0.28555176"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1198"
                           xFract="0.25116114"
                           y3="0.00088"
                           yFract="0.00010427"
                           z3="4.15858"
                           zFract="0.18715482"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22101"
                           xFract="0.50011967"
                           y3="2.08936"
                           yFract="0.2475545"
                           z3="8.47403"
                           zFract="0.38136949"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22994"
                           xFract="0.50117773"
                           y3="6.36712"
                           yFract="0.7543981"
                           z3="8.4231"
                           zFract="0.37907741"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10021"
                           xFract="0.24884005"
                           y3="4.18543"
                           yFract="0.49590403"
                           z3="8.4282"
                           zFract="0.37930693"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01238"
                           xFract="0.00146682"
                           y3="2.10718"
                           yFract="0.24966588"
                           z3="4.20202"
                           zFract="0.18910981"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00191"
                           xFract="-0.0002263"
                           y3="6.33211"
                           yFract="0.75025"
                           z3="4.19722"
                           zFract="0.18889379"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20408"
                           xFract="0.49811374"
                           y3="0.05619"
                           yFract="0.00665758"
                           z3="6.34745"
                           zFract="0.28566382"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01657"
                           xFract="-0.00196327"
                           y3="4.20053"
                           yFract="0.49769313"
                           z3="6.33652"
                           zFract="0.28517192"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.36971"
                           xFract="0.75470498"
                           y3="2.08119"
                           yFract="0.24658649"
                           z3="6.35337"
                           zFract="0.28593024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03581"
                           xFract="-0.00424289"
                           y3="0.01677"
                           yFract="0.00198697"
                           z3="6.40617"
                           zFract="0.28830648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33332"
                           xFract="0.75039336"
                           y3="4.21503"
                           yFract="0.49941114"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="4.2053"
                           yFract="0.49825829"
                           z3="4.23635"
                           zFract="0.19065482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01305"
                           xFract="-0.00154621"
                           y3="2.09009"
                           yFract="0.247641"
                           z3="8.54938"
                           zFract="0.38476058"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="0.01574"
                           yFract="0.00186493"
                           z3="8.61577"
                           zFract="0.38774842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00936"
                           xFract="0.001109"
                           y3="6.33877"
                           yFract="0.7510391"
                           z3="8.61391"
                           zFract="0.38766472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21559"
                           xFract="0.49947749"
                           y3="2.13606"
                           yFract="0.25308768"
                           z3="4.2521"
                           zFract="0.19136364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1190"
                           xFract="0.25106635"
                           y3="0.00072"
                           yFract="0.00008531"
                           z3="8.56789"
                           zFract="0.38559361"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22583"
                           xFract="0.50069076"
                           y3="6.3097"
                           yFract="0.74759479"
                           z3="4.24318"
                           zFract="0.1909622"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39412"
                           xFract="0.75759716"
                           y3="6.38058"
                           yFract="0.75599289"
                           z3="6.40215"
                           zFract="0.28812556"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.05004"
                           xFract="0.24289573"
                           y3="6.38695"
                           yFract="0.75674763"
                           z3="6.3674"
                           zFract="0.28656166"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34552"
                           xFract="0.75183886"
                           y3="4.19423"
                           yFract="0.49694668"
                           z3="8.48265"
                           zFract="0.38175743"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32345"
                           xFract="0.74922393"
                           y3="0.01429"
                           yFract="0.00169313"
                           z3="4.19401"
                           zFract="0.18874932"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.15289"
                           xFract="0.01811493"
                           y3="2.13491"
                           yFract="0.25295142"
                           z3="6.24612"
                           zFract="0.28110351"/>
                     <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="2.18636"
                           xFract="0.25904739"
                           y3="0.10262"
                           yFract="0.01215877"
                           z3="6.13337"
                           zFract="0.27602925"/>
                     <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="0.10558"
                           xFract="0.01250948"
                           y3="0.0071"
                           yFract="0.00084123"
                           z3="4.25101"
                           zFract="0.19131458"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="0.04324"
                           yFract="0.00512322"
                           z3="8.42938"
                           zFract="0.37936004"/>
                     <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="2.11584"
                           xFract="0.25069194"
                           y3="1.96866"
                           yFract="0.23325355"
                           z3="4.15001"
                           zFract="0.18676913"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14365"
                           xFract="0.25398697"
                           y3="2.0593"
                           yFract="0.24399289"
                           z3="8.42704"
                           zFract="0.37925473"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.48029502"
                           y3="2.14395"
                           yFract="0.25402251"
                           z3="6.39506"
                           zFract="0.28780648"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73841351"
                           y3="0.03653"
                           yFract="0.0043282"
                           z3="6.19915"
                           zFract="0.27898965"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48467417"
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                           yFract="0.00328555"
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                           xFract="0.49967417"
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                           yFract="0.00415403"
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                           zFract="0.38089874"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75227844"
                           y3="2.09556"
                           yFract="0.2482891"
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                           zFract="0.18929973"/>
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                           xFract="0.74384005"
                           y3="2.06921"
                           yFract="0.24516706"
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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="0.0005391"
                           y3="6.26163"
                           yFract="0.74189929"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11473"
                           xFract="0.25056043"
                           y3="4.13474"
                           yFract="0.4898981"
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                           zFract="0.28593924"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0588"
                           xFract="0.00696682"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="4.21101"
                           zFract="0.1895144"/>
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                           x3="0.00659"
                           xFract="0.00078081"
                           y3="4.16397"
                           yFract="0.49336137"
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                           zFract="0.38172367"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.24864455"
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                           xFract="0.24890877"
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                           yFract="0.75052014"
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                           xFract="0.5000"
                           y3="6.3300"
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                     <atom elementType="O"
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                           yFract="0.5000"
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a34 a48" order="S"/>
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.22213"
                           xFract="0.50025237"
                           y3="4.20086"
                           yFract="0.49773223"
                           z3="6.38182"
                           zFract="0.28721062"/>
                     <atom elementType="Ni"
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                           x3="2.10683"
                           xFract="0.24962441"
                           y3="2.0901"
                           yFract="0.24764218"
                           z3="6.34949"
                           zFract="0.28575563"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="0.01611"
                           yFract="0.00190877"
                           z3="4.16875"
                           zFract="0.18761251"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21664"
                           xFract="0.4996019"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="8.48173"
                           zFract="0.38171602"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22996"
                           xFract="0.50118009"
                           y3="6.36453"
                           yFract="0.75409123"
                           z3="8.43069"
                           zFract="0.37941899"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09904"
                           xFract="0.24870142"
                           y3="4.17796"
                           yFract="0.49501896"
                           z3="8.4336"
                           zFract="0.37954995"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02097"
                           xFract="0.0024846"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="4.21247"
                           zFract="0.18958011"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="4.21338"
                           zFract="0.18962106"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19565"
                           xFract="0.49711493"
                           y3="0.05727"
                           yFract="0.00678555"
                           z3="6.34695"
                           zFract="0.28564131"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01333"
                           xFract="-0.00157938"
                           y3="4.19536"
                           yFract="0.49708057"
                           z3="6.34421"
                           zFract="0.285518"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3685"
                           xFract="0.75456161"
                           y3="2.07759"
                           yFract="0.24615995"
                           z3="6.35899"
                           zFract="0.28618317"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02876"
                           xFract="-0.00340758"
                           y3="0.02212"
                           yFract="0.00262085"
                           z3="6.39788"
                           zFract="0.28793339"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32751"
                           xFract="0.74970498"
                           y3="4.21846"
                           yFract="0.49981754"
                           z3="4.22714"
                           zFract="0.19024032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11846"
                           xFract="0.25100237"
                           y3="4.20788"
                           yFract="0.49856398"
                           z3="4.23838"
                           zFract="0.19074617"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0134"
                           xFract="-0.00158768"
                           y3="2.08735"
                           yFract="0.24731635"
                           z3="8.55319"
                           zFract="0.38493204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="0.01575"
                           yFract="0.00186611"
                           z3="8.62653"
                           zFract="0.38823267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01024"
                           xFract="0.00121327"
                           y3="6.33665"
                           yFract="0.75078791"
                           z3="8.6248"
                           zFract="0.38815482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22471"
                           xFract="0.50055806"
                           y3="2.13798"
                           yFract="0.25331517"
                           z3="4.25813"
                           zFract="0.19163501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11528"
                           xFract="0.25062559"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="8.57587"
                           zFract="0.38595275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22802"
                           xFract="0.50095024"
                           y3="6.3075"
                           yFract="0.74733412"
                           z3="4.25093"
                           zFract="0.19131098"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39412"
                           xFract="0.75759716"
                           y3="6.38992"
                           yFract="0.75709953"
                           z3="6.41331"
                           zFract="0.28862781"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04677"
                           xFract="0.24250829"
                           y3="6.41317"
                           yFract="0.75985427"
                           z3="6.37383"
                           zFract="0.28685104"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34581"
                           xFract="0.75187322"
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                     <bond atomRefs2="a15 a20" order="S"/>
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                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
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                     <bond atomRefs2="a16 a49" order="S"/>
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                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a24 a63" order="S"/>
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                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
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                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
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                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21906"
                           xFract="0.49988863"
                           y3="4.20086"
                           yFract="0.49773223"
                           z3="6.38928"
                           zFract="0.28754635"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10808"
                           xFract="0.24977251"
                           y3="2.10197"
                           yFract="0.24904858"
                           z3="6.37096"
                           zFract="0.28672187"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10847"
                           xFract="0.24981872"
                           y3="0.00893"
                           yFract="0.00105806"
                           z3="4.17894"
                           zFract="0.18807111"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21363"
                           xFract="0.49924526"
                           y3="2.08641"
                           yFract="0.24720498"
                           z3="8.48685"
                           zFract="0.38194644"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22918"
                           xFract="0.50108768"
                           y3="6.3596"
                           yFract="0.75350711"
                           z3="8.44083"
                           zFract="0.37987534"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09636"
                           xFract="0.24838389"
                           y3="4.17551"
                           yFract="0.49472867"
                           z3="8.43642"
                           zFract="0.37967687"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02326"
                           xFract="0.00275592"
                           y3="2.10304"
                           yFract="0.24917536"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00084"
                           xFract="0.00009953"
                           y3="6.33054"
                           yFract="0.75006398"
                           z3="4.21203"
                           zFract="0.18956031"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20106"
                           xFract="0.49775592"
                           y3="0.05802"
                           yFract="0.00687441"
                           z3="6.35103"
                           zFract="0.28582493"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00881"
                           xFract="-0.00104384"
                           y3="4.19374"
                           yFract="0.49688863"
                           z3="6.35535"
                           zFract="0.28601935"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.36249"
                           xFract="0.75384953"
                           y3="2.07188"
                           yFract="0.24548341"
                           z3="6.36715"
                           zFract="0.28655041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02773"
                           xFract="-0.00328555"
                           y3="0.02321"
                           yFract="0.00275"
                           z3="6.40528"
                           zFract="0.28826643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32369"
                           xFract="0.74925237"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="4.23025"
                           zFract="0.19038029"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11559"
                           xFract="0.25066232"
                           y3="4.21031"
                           yFract="0.4988519"
                           z3="4.24195"
                           zFract="0.19090684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01495"
                           xFract="-0.00177133"
                           y3="2.08131"
                           yFract="0.24660071"
                           z3="8.5605"
                           zFract="0.38526103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32471"
                           xFract="0.74937322"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="8.63297"
                           zFract="0.3885225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0112"
                           xFract="0.00132701"
                           y3="6.33525"
                           yFract="0.75062204"
                           z3="8.63295"
                           zFract="0.3885216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23568"
                           xFract="0.50185782"
                           y3="2.13773"
                           yFract="0.25328555"
                           z3="4.26101"
                           zFract="0.19176463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10829"
                           xFract="0.24979739"
                           y3="0.00066"
                           yFract="0.0000782"
                           z3="8.58722"
                           zFract="0.38646355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22845"
                           xFract="0.50100118"
                           y3="6.30852"
                           yFract="0.74745498"
                           z3="4.25255"
                           zFract="0.19138389"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39057"
                           xFract="0.75717654"
                           y3="6.39662"
                           yFract="0.75789336"
                           z3="6.42576"
                           zFract="0.28918812"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04388"
                           xFract="0.24216588"
                           y3="6.42731"
                           yFract="0.76152962"
                           z3="6.38493"
                           zFract="0.28735059"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3464"
                           xFract="0.75194313"
                           y3="4.1903"
                           yFract="0.49648104"
                           z3="8.49438"
                           zFract="0.38228533"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.30913"
                           xFract="0.74752725"
                           y3="0.0128"
                           yFract="0.00151659"
                           z3="4.19259"
                           zFract="0.18868542"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.18665"
                           xFract="0.02211493"
                           y3="2.12416"
                           yFract="0.25167773"
                           z3="6.23442"
                           zFract="0.28057696"/>
                     <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="2.17884"
                           xFract="0.2581564"
                           y3="0.10807"
                           yFract="0.0128045"
                           z3="6.18457"
                           zFract="0.27833348"/>
                     <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="0.1150"
                           xFract="0.01362559"
                           y3="0.00278"
                           yFract="0.00032938"
                           z3="4.23703"
                           zFract="0.19068542"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="0.05555"
                           yFract="0.00658175"
                           z3="8.43901"
                           zFract="0.37979343"/>
                     <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="2.10842"
                           xFract="0.2498128"
                           y3="1.95001"
                           yFract="0.23104384"
                           z3="4.09484"
                           zFract="0.18428623"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14979"
                           xFract="0.25471445"
                           y3="2.05525"
                           yFract="0.24351303"
                           z3="8.4575"
                           zFract="0.38062556"/>
                     <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="4.03619"
                           xFract="0.47822156"
                           y3="2.14263"
                           yFract="0.25386611"
                           z3="6.40783"
                           zFract="0.28838119"/>
                     <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="6.21086"
                           xFract="0.73588389"
                           y3="0.04418"
                           yFract="0.0052346"
                           z3="6.18995"
                           zFract="0.27857561"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.07927"
                           xFract="0.48332583"
                           y3="0.03071"
                           yFract="0.00363863"
                           z3="4.16413"
                           zFract="0.18740459"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="0.01618"
                           yFract="0.00191706"
                           z3="8.4820"
                           zFract="0.38172817"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2202"
                           xFract="0.5000237"
                           y3="4.20219"
                           yFract="0.49788981"
                           z3="6.39687"
                           zFract="0.28788794"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10984"
                           xFract="0.24998104"
                           y3="2.09913"
                           yFract="0.24871209"
                           z3="6.39092"
                           zFract="0.28762016"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="0.01703"
                           yFract="0.00201777"
                           z3="4.18907"
                           zFract="0.188527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21232"
                           xFract="0.49909005"
                           y3="2.08056"
                           yFract="0.24651185"
                           z3="8.49424"
                           zFract="0.38227903"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22656"
                           xFract="0.50077725"
                           y3="6.35513"
                           yFract="0.75297749"
                           z3="8.45275"
                           zFract="0.38041179"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09308"
                           xFract="0.24799526"
                           y3="4.17858"
                           yFract="0.49509242"
                           z3="8.44493"
                           zFract="0.38005986"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02561"
                           xFract="0.00303436"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="4.20656"
                           zFract="0.18931413"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00151"
                           xFract="-0.00017891"
                           y3="6.32801"
                           yFract="0.74976422"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20045"
                           xFract="0.49768365"
                           y3="0.05693"
                           yFract="0.00674526"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00877"
                           xFract="-0.0010391"
                           y3="4.19329"
                           yFract="0.49683531"
                           z3="6.36679"
                           zFract="0.2865342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35766"
                           xFract="0.75327725"
                           y3="2.06961"
                           yFract="0.24521445"
                           z3="6.37583"
                           zFract="0.28694104"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03136"
                           xFract="-0.00371564"
                           y3="0.02457"
                           yFract="0.00291114"
                           z3="6.41584"
                           zFract="0.28874167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32287"
                           xFract="0.74915521"
                           y3="4.2186"
                           yFract="0.49983412"
                           z3="4.23691"
                           zFract="0.19068002"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10923"
                           xFract="0.24990877"
                           y3="4.20913"
                           yFract="0.49871209"
                           z3="4.24847"
                           zFract="0.19120027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01775"
                           xFract="-0.00210308"
                           y3="2.07487"
                           yFract="0.24583768"
                           z3="8.57098"
                           zFract="0.38573267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32338"
                           xFract="0.74921564"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="8.63833"
                           zFract="0.38876373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0119"
                           xFract="0.00140995"
                           y3="6.33299"
                           yFract="0.75035427"
                           z3="8.64161"
                           zFract="0.38891134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24126"
                           xFract="0.50251896"
                           y3="2.13936"
                           yFract="0.25347867"
                           z3="4.26364"
                           zFract="0.19188299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10171"
                           xFract="0.24901777"
                           y3="-0.00095"
                           yFract="-0.00011256"
                           z3="8.60056"
                           zFract="0.38706391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22871"
                           xFract="0.50103199"
                           y3="6.30987"
                           yFract="0.74761493"
                           z3="4.25338"
                           zFract="0.19142124"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38642"
                           xFract="0.75668483"
                           y3="6.40025"
                           yFract="0.75832346"
                           z3="6.4380"
                           zFract="0.28973897"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04374"
                           xFract="0.24214929"
                           y3="6.43671"
                           yFract="0.76264336"
                           z3="6.40012"
                           zFract="0.2880342"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34789"
                           xFract="0.75211967"
                           y3="4.18733"
                           yFract="0.49612915"
                           z3="8.49885"
                           zFract="0.3824865"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.30335"
                           xFract="0.74684242"
                           y3="0.01491"
                           yFract="0.00176659"
                           z3="4.1936"
                           zFract="0.18873087"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.18923"
                           xFract="0.02242062"
                           y3="2.12262"
                           yFract="0.25149526"
                           z3="6.2358"
                           zFract="0.28063906"/>
                     <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="2.18839"
                           xFract="0.25928791"
                           y3="0.12805"
                           yFract="0.0151718"
                           z3="6.20427"
                           zFract="0.27922007"/>
                     <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="0.10997"
                           xFract="0.01302962"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="4.23319"
                           zFract="0.1905126"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00987"
                           xFract="-0.00116943"
                           y3="0.06272"
                           yFract="0.00743128"
                           z3="8.44036"
                           zFract="0.37985419"/>
                     <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="2.10483"
                           xFract="0.24938744"
                           y3="1.94526"
                           yFract="0.23048104"
                           z3="4.08898"
                           zFract="0.1840225"/>
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                           id="a50"
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                           xFract="0.25573934"
                           y3="2.05646"
                           yFract="0.2436564"
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                           zFract="0.38163636"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           zFract="0.28891224"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.27854005"/>
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                           yFract="0.0000"
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                           yFract="0.7519064"
                           z3="4.17051"
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.22087"
                           xFract="0.50010308"
                           y3="4.20265"
                           yFract="0.49794431"
                           z3="6.3984"
                           zFract="0.2879568"/>
                     <atom elementType="Ni"
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                           x3="2.11013"
                           xFract="0.2500154"
                           y3="2.09702"
                           yFract="0.24846209"
                           z3="6.3946"
                           zFract="0.28778578"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="0.02058"
                           yFract="0.00243839"
                           z3="4.1912"
                           zFract="0.18862286"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21216"
                           xFract="0.49907109"
                           y3="2.07906"
                           yFract="0.24633412"
                           z3="8.49606"
                           zFract="0.38236094"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22587"
                           xFract="0.5006955"
                           y3="6.35427"
                           yFract="0.75287559"
                           z3="8.45535"
                           zFract="0.3805288"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09238"
                           xFract="0.24791232"
                           y3="4.17959"
                           yFract="0.49521209"
                           z3="8.44728"
                           zFract="0.38016562"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02625"
                           xFract="0.00311019"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="4.20496"
                           zFract="0.18924212"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00225"
                           xFract="-0.00026659"
                           y3="6.32747"
                           yFract="0.74970024"
                           z3="4.21112"
                           zFract="0.18951935"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19949"
                           xFract="0.49756991"
                           y3="0.05655"
                           yFract="0.00670024"
                           z3="6.36647"
                           zFract="0.2865198"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00918"
                           xFract="-0.00108768"
                           y3="4.19321"
                           yFract="0.49682583"
                           z3="6.36915"
                           zFract="0.28664041"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35685"
                           xFract="0.75318128"
                           y3="2.06948"
                           yFract="0.24519905"
                           z3="6.37765"
                           zFract="0.28702295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03239"
                           xFract="-0.00383768"
                           y3="0.02497"
                           yFract="0.00295853"
                           z3="6.41798"
                           zFract="0.28883798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3229"
                           xFract="0.74915877"
                           y3="4.21836"
                           yFract="0.49980569"
                           z3="4.23859"
                           zFract="0.19075563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10778"
                           xFract="0.24973697"
                           y3="4.20857"
                           yFract="0.49864573"
                           z3="4.25007"
                           zFract="0.19127228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01843"
                           xFract="-0.00218365"
                           y3="2.07355"
                           yFract="0.24568128"
                           z3="8.57339"
                           zFract="0.38584113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32282"
                           xFract="0.74914929"
                           y3="0.0102"
                           yFract="0.00120853"
                           z3="8.63946"
                           zFract="0.38881458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01202"
                           xFract="0.00142417"
                           y3="6.33242"
                           yFract="0.75028673"
                           z3="8.64354"
                           zFract="0.3889982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24192"
                           xFract="0.50259716"
                           y3="2.13991"
                           yFract="0.25354384"
                           z3="4.26425"
                           zFract="0.19191044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10044"
                           xFract="0.2488673"
                           y3="-0.0014"
                           yFract="-0.00016588"
                           z3="8.60346"
                           zFract="0.38719442"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22879"
                           xFract="0.50104147"
                           y3="6.31011"
                           yFract="0.74764336"
                           z3="4.25363"
                           zFract="0.19143249"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38557"
                           xFract="0.75658412"
                           y3="6.40081"
                           yFract="0.75838981"
                           z3="6.44053"
                           zFract="0.28985284"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04394"
                           xFract="0.24217299"
                           y3="6.43856"
                           yFract="0.76286256"
                           z3="6.40356"
                           zFract="0.28818902"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34827"
                           xFract="0.75216469"
                           y3="4.18659"
                           yFract="0.49604147"
                           z3="8.49964"
                           zFract="0.38252205"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.30239"
                           xFract="0.74672867"
                           y3="0.01543"
                           yFract="0.0018282"
                           z3="4.19374"
                           zFract="0.18873717"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.18932"
                           xFract="0.02243128"
                           y3="2.12226"
                           yFract="0.25145261"
                           z3="6.23706"
                           zFract="0.28069577"/>
                     <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="2.19106"
                           xFract="0.25960427"
                           y3="0.1332"
                           yFract="0.01578199"
                           z3="6.20789"
                           zFract="0.27938299"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.10883"
                           xFract="0.01289455"
                           y3="-0.00326"
                           yFract="-0.00038626"
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                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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.20">
                  <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="4.22248"
                           xFract="0.50029384"
                           y3="4.20518"
                           yFract="0.49824408"
                           z3="6.40363"
                           zFract="0.28819217"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1145"
                           xFract="0.25053318"
                           y3="2.0981"
                           yFract="0.24859005"
                           z3="6.40321"
                           zFract="0.28817327"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1015"
                           xFract="0.24899289"
                           y3="0.00693"
                           yFract="0.00082109"
                           z3="4.19705"
                           zFract="0.18888614"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20942"
                           xFract="0.49874645"
                           y3="2.07664"
                           yFract="0.24604739"
                           z3="8.50812"
                           zFract="0.38290369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22382"
                           xFract="0.50045261"
                           y3="6.35282"
                           yFract="0.75270379"
                           z3="8.46483"
                           zFract="0.38095545"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09157"
                           xFract="0.24781635"
                           y3="4.18074"
                           yFract="0.49534834"
                           z3="8.46356"
                           zFract="0.38089829"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03048"
                           xFract="0.00361137"
                           y3="2.10316"
                           yFract="0.24918957"
                           z3="4.21051"
                           zFract="0.1894919"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00237"
                           xFract="-0.00028081"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19753"
                           xFract="0.49733768"
                           y3="0.05584"
                           yFract="0.00661611"
                           z3="6.38025"
                           zFract="0.28713996"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01119"
                           xFract="-0.00132583"
                           y3="4.19202"
                           yFract="0.49668483"
                           z3="6.37458"
                           zFract="0.28688479"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35883"
                           xFract="0.75341588"
                           y3="2.07262"
                           yFract="0.24557109"
                           z3="6.38053"
                           zFract="0.28715257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03773"
                           xFract="-0.00447038"
                           y3="0.0290"
                           yFract="0.00343602"
                           z3="6.41928"
                           zFract="0.28889649"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32521"
                           xFract="0.74943246"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.24492"
                           zFract="0.1910405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10907"
                           xFract="0.24988981"
                           y3="4.20617"
                           yFract="0.49836137"
                           z3="4.26157"
                           zFract="0.19178983"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01939"
                           xFract="-0.00229739"
                           y3="2.07115"
                           yFract="0.24539692"
                           z3="8.58453"
                           zFract="0.38634248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3156"
                           xFract="0.74829384"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="8.6450"
                           zFract="0.38906391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00961"
                           xFract="0.00113863"
                           y3="6.32979"
                           yFract="0.74997512"
                           z3="8.65415"
                           zFract="0.3894757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23784"
                           xFract="0.50211374"
                           y3="2.14516"
                           yFract="0.25416588"
                           z3="4.27046"
                           zFract="0.19218992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09738"
                           xFract="0.24850474"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="8.61613"
                           zFract="0.38776463"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22435"
                           xFract="0.5005154"
                           y3="6.31235"
                           yFract="0.74790877"
                           z3="4.25801"
                           zFract="0.19162961"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38435"
                           xFract="0.75643957"
                           y3="6.40356"
                           yFract="0.75871564"
                           z3="6.44749"
                           zFract="0.29016607"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04628"
                           xFract="0.24245024"
                           y3="6.4433"
                           yFract="0.76342417"
                           z3="6.4089"
                           zFract="0.28842934"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34766"
                           xFract="0.75209242"
                           y3="4.18197"
                           yFract="0.49549408"
                           z3="8.50215"
                           zFract="0.38263501"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.30049"
                           xFract="0.74650355"
                           y3="0.01849"
                           yFract="0.00219076"
                           z3="4.19547"
                           zFract="0.18881503"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.18786"
                           xFract="0.02225829"
                           y3="2.11197"
                           yFract="0.25023341"
                           z3="6.24893"
                           zFract="0.28122997"/>
                     <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="2.1914"
                           xFract="0.25964455"
                           y3="0.14894"
                           yFract="0.01764692"
                           z3="6.21021"
                           zFract="0.2794874"/>
                     <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="0.10204"
                           xFract="0.01209005"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="4.24124"
                           zFract="0.19087489"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01266"
                           xFract="-0.0015"
                           y3="0.07017"
                           yFract="0.00831398"
                           z3="8.45161"
                           zFract="0.38036049"/>
                     <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="2.10943"
                           xFract="0.24993246"
                           y3="1.95194"
                           yFract="0.23127251"
                           z3="4.09418"
                           zFract="0.18425653"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17249"
                           xFract="0.25740403"
                           y3="2.05601"
                           yFract="0.24360308"
                           z3="8.51061"
                           zFract="0.38301575"/>
                     <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="4.0456"
                           xFract="0.47933649"
                           y3="2.15117"
                           yFract="0.25487796"
                           z3="6.43414"
                           zFract="0.28956526"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73516588"
                           y3="0.04961"
                           yFract="0.00587796"
                           z3="6.18606"
                           zFract="0.27840054"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48342536"
                           y3="0.02079"
                           yFract="0.00246327"
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                           zFract="0.18887894"/>
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                           xFract="0.4979218"
                           y3="0.00422"
                           yFract="0.0005"
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                           zFract="0.38288569"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.38483"
                           xFract="0.75649645"
                           y3="2.1340"
                           yFract="0.2528436"
                           z3="4.24963"
                           zFract="0.19125248"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.24047"
                           xFract="0.73939218"
                           y3="2.01709"
                           yFract="0.23899171"
                           z3="8.48476"
                           zFract="0.38185239"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="6.2861"
                           yFract="0.74479858"
                           z3="6.24921"
                           zFract="0.28124257"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="4.10114"
                           yFract="0.48591706"
                           z3="6.3950"
                           zFract="0.28780378"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.10658"
                           xFract="0.01262796"
                           y3="4.21515"
                           yFract="0.49942536"
                           z3="4.24457"
                           zFract="0.19102475"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.00756"
                           xFract="-0.00089573"
                           y3="4.10269"
                           yFract="0.48610071"
                           z3="8.51479"
                           zFract="0.38320387"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a36 a66" 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.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>
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                  <atomArray>
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                           x3="4.22147"
                           xFract="0.50017417"
                           y3="4.20527"
                           yFract="0.49825474"
                           z3="6.41132"
                           zFract="0.28853825"/>
                     <atom elementType="Ni"
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                           x3="2.11512"
                           xFract="0.25060664"
                           y3="2.1044"
                           yFract="0.24933649"
                           z3="6.41128"
                           zFract="0.28853645"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10386"
                           xFract="0.24927251"
                           y3="0.02166"
                           yFract="0.00256635"
                           z3="4.19942"
                           zFract="0.1889928"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20722"
                           xFract="0.49848578"
                           y3="2.07993"
                           yFract="0.2464372"
                           z3="8.52034"
                           zFract="0.38345365"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22347"
                           xFract="0.50041114"
                           y3="6.35114"
                           yFract="0.75250474"
                           z3="8.47452"
                           zFract="0.38139154"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09146"
                           xFract="0.24780332"
                           y3="4.17712"
                           yFract="0.49491943"
                           z3="8.47883"
                           zFract="0.38158551"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03601"
                           xFract="0.00426659"
                           y3="2.10409"
                           yFract="0.24929976"
                           z3="4.22123"
                           zFract="0.18997435"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0031"
                           xFract="-0.0003673"
                           y3="6.32832"
                           yFract="0.74980095"
                           z3="4.22932"
                           zFract="0.19033843"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20156"
                           xFract="0.49781517"
                           y3="0.05912"
                           yFract="0.00700474"
                           z3="6.38807"
                           zFract="0.2874919"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0112"
                           xFract="-0.00132701"
                           y3="4.18993"
                           yFract="0.4964372"
                           z3="6.37961"
                           zFract="0.28711116"/>
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                           id="a21"
                           x3="6.36099"
                           xFract="0.7536718"
                           y3="2.07331"
                           yFract="0.24565284"
                           z3="6.38281"
                           zFract="0.28725518"/>
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                           id="a22"
                           x3="-0.03973"
                           xFract="-0.00470735"
                           y3="0.03223"
                           yFract="0.00381872"
                           z3="6.42262"
                           zFract="0.2890468"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.74961374"
                           y3="4.22007"
                           yFract="0.50000829"
                           z3="4.24753"
                           zFract="0.19115797"/>
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                           id="a24"
                           x3="2.10894"
                           xFract="0.24987441"
                           y3="4.20468"
                           yFract="0.49818483"
                           z3="4.26915"
                           zFract="0.19213096"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01964"
                           xFract="-0.00232701"
                           y3="2.06865"
                           yFract="0.24510071"
                           z3="8.59553"
                           zFract="0.38683753"/>
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                           x3="6.31065"
                           xFract="0.74770735"
                           y3="0.00503"
                           yFract="0.00059597"
                           z3="8.65177"
                           zFract="0.38936859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00557"
                           xFract="0.00065995"
                           y3="6.32857"
                           yFract="0.74983057"
                           z3="8.6654"
                           zFract="0.389982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23078"
                           xFract="0.50127725"
                           y3="2.1465"
                           yFract="0.25432464"
                           z3="4.27685"
                           zFract="0.1924775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09412"
                           xFract="0.24811848"
                           y3="0.00156"
                           yFract="0.00018483"
                           z3="8.62708"
                           zFract="0.38825743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22335"
                           xFract="0.50039692"
                           y3="6.31305"
                           yFract="0.74799171"
                           z3="4.2626"
                           zFract="0.19183618"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.38356"
                           xFract="0.75634597"
                           y3="6.40456"
                           yFract="0.75883412"
                           z3="6.45254"
                           zFract="0.29039334"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.04602"
                           xFract="0.24241943"
                           y3="6.44602"
                           yFract="0.76374645"
                           z3="6.41427"
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                     <bond atomRefs2="a16 a42" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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.23">
                  <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="4.21932"
                           xFract="0.49991943"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="6.42232"
                           zFract="0.2890333"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11483"
                           xFract="0.25057227"
                           y3="2.09908"
                           yFract="0.24870616"
                           z3="6.42423"
                           zFract="0.28911926"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10549"
                           xFract="0.24946564"
                           y3="0.02134"
                           yFract="0.00252844"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2064"
                           xFract="0.49838863"
                           y3="2.08259"
                           yFract="0.24675237"
                           z3="8.53468"
                           zFract="0.38409901"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2224"
                           xFract="0.50028436"
                           y3="6.34959"
                           yFract="0.75232109"
                           z3="8.48594"
                           zFract="0.38190549"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08945"
                           xFract="0.24756517"
                           y3="4.1726"
                           yFract="0.49438389"
                           z3="8.49539"
                           zFract="0.38233078"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03703"
                           xFract="0.00438744"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="4.22975"
                           zFract="0.19035779"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="4.23302"
                           zFract="0.19050495"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20172"
                           xFract="0.49783412"
                           y3="0.06252"
                           yFract="0.00740758"
                           z3="6.39559"
                           zFract="0.28783033"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0117"
                           xFract="-0.00138626"
                           y3="4.18975"
                           yFract="0.49641588"
                           z3="6.38966"
                           zFract="0.28756346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.36146"
                           xFract="0.75372749"
                           y3="2.07297"
                           yFract="0.24561256"
                           z3="6.38689"
                           zFract="0.28743879"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03985"
                           xFract="-0.00472156"
                           y3="0.03284"
                           yFract="0.003891"
                           z3="6.43183"
                           zFract="0.2894613"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32724"
                           xFract="0.74967299"
                           y3="4.22245"
                           yFract="0.50029028"
                           z3="4.25061"
                           zFract="0.19129658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="4.20671"
                           yFract="0.49842536"
                           z3="4.2749"
                           zFract="0.19238974"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0210"
                           xFract="-0.00248815"
                           y3="2.06597"
                           yFract="0.24478318"
                           z3="8.60946"
                           zFract="0.38746445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30724"
                           xFract="0.74730332"
                           y3="0.00473"
                           yFract="0.00056043"
                           z3="8.66132"
                           zFract="0.38979838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00106"
                           xFract="0.00012559"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="8.6790"
                           zFract="0.39059406"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22351"
                           xFract="0.50041588"
                           y3="2.14676"
                           yFract="0.25435545"
                           z3="4.28349"
                           zFract="0.19277633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09084"
                           xFract="0.24772986"
                           y3="0.00221"
                           yFract="0.00026185"
                           z3="8.63956"
                           zFract="0.38881908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2209"
                           xFract="0.50010664"
                           y3="6.31343"
                           yFract="0.74803673"
                           z3="4.26874"
                           zFract="0.19211251"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38325"
                           xFract="0.75630924"
                           y3="6.4021"
                           yFract="0.75854265"
                           z3="6.45945"
                           zFract="0.29070432"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04462"
                           xFract="0.24225355"
                           y3="6.44954"
                           yFract="0.76416351"
                           z3="6.4222"
                           zFract="0.2890279"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34335"
                           xFract="0.75158175"
                           y3="4.17281"
                           yFract="0.49440877"
                           z3="8.51644"
                           zFract="0.38327813"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29695"
                           xFract="0.74608412"
                           y3="0.02188"
                           yFract="0.00259242"
                           z3="4.18933"
                           zFract="0.1885387"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.19194"
                           xFract="0.02274171"
                           y3="2.10748"
                           yFract="0.24970142"
                           z3="6.2637"
                           zFract="0.28189469"/>
                     <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="2.18775"
                           xFract="0.25921209"
                           y3="0.14854"
                           yFract="0.01759953"
                           z3="6.20776"
                           zFract="0.27937714"/>
                     <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="0.08884"
                           xFract="0.01052607"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="4.25419"
                           zFract="0.1914577"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01392"
                           xFract="-0.00164929"
                           y3="0.07659"
                           yFract="0.00907464"
                           z3="8.4718"
                           zFract="0.38126913"/>
                     <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="2.11648"
                           xFract="0.25076777"
                           y3="1.95463"
                           yFract="0.23159123"
                           z3="4.0955"
                           zFract="0.18431593"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19656"
                           xFract="0.26025592"
                           y3="2.05019"
                           yFract="0.24291351"
                           z3="8.5448"
                           zFract="0.38455446"/>
                     <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="4.0466"
                           xFract="0.47945498"
                           y3="2.1519"
                           yFract="0.25496445"
                           z3="6.45245"
                           zFract="0.29038929"/>
                     <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="6.20247"
                           xFract="0.73488981"
                           y3="0.03647"
                           yFract="0.00432109"
                           z3="6.17644"
                           zFract="0.2779676"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.09283"
                           xFract="0.48493246"
                           y3="0.02178"
                           yFract="0.00258057"
                           z3="4.19585"
                           zFract="0.18883213"/>
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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.25">
                  <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="4.21544"
                           xFract="0.49945972"
                           y3="4.20616"
                           yFract="0.49836019"
                           z3="6.43059"
                           zFract="0.28940549"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11307"
                           xFract="0.25036374"
                           y3="2.0963"
                           yFract="0.24837678"
                           z3="6.43561"
                           zFract="0.28963141"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1046"
                           xFract="0.24936019"
                           y3="0.02041"
                           yFract="0.00241825"
                           z3="4.1977"
                           zFract="0.18891539"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20721"
                           xFract="0.4984846"
                           y3="2.08075"
                           yFract="0.24653436"
                           z3="8.54228"
                           zFract="0.38444104"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21969"
                           xFract="0.49996327"
                           y3="6.34938"
                           yFract="0.75229621"
                           z3="8.4925"
                           zFract="0.38220072"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08498"
                           xFract="0.24703555"
                           y3="4.17168"
                           yFract="0.49427488"
                           z3="8.50322"
                           zFract="0.38268317"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03251"
                           xFract="0.0038519"
                           y3="2.10698"
                           yFract="0.24964218"
                           z3="4.22927"
                           zFract="0.19033618"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00157"
                           xFract="-0.00018602"
                           y3="6.33269"
                           yFract="0.75031872"
                           z3="4.23603"
                           zFract="0.19064041"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20003"
                           xFract="0.49763389"
                           y3="0.06089"
                           yFract="0.00721445"
                           z3="6.40008"
                           zFract="0.2880324"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01079"
                           xFract="-0.00127844"
                           y3="4.1925"
                           yFract="0.49674171"
                           z3="6.40136"
                           zFract="0.28809001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35895"
                           xFract="0.75343009"
                           y3="2.07235"
                           yFract="0.2455391"
                           z3="6.3915"
                           zFract="0.28764626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04002"
                           xFract="-0.00474171"
                           y3="0.03154"
                           yFract="0.00373697"
                           z3="6.44342"
                           zFract="0.2899829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3267"
                           xFract="0.749609"
                           y3="4.22315"
                           yFract="0.50037322"
                           z3="4.25479"
                           zFract="0.1914847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10901"
                           xFract="0.2498827"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="4.27884"
                           zFract="0.19256706"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0233"
                           xFract="-0.00276066"
                           y3="2.06581"
                           yFract="0.24476422"
                           z3="8.61862"
                           zFract="0.38787669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30695"
                           xFract="0.74726896"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="8.66813"
                           zFract="0.39010486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00058"
                           xFract="-0.00006872"
                           y3="6.32453"
                           yFract="0.7493519"
                           z3="8.68862"
                           zFract="0.391027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21932"
                           xFract="0.49991943"
                           y3="2.14665"
                           yFract="0.25434242"
                           z3="4.28597"
                           zFract="0.19288794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.0904"
                           xFract="0.24767773"
                           y3="-0.00079"
                           yFract="-0.0000936"
                           z3="8.64878"
                           zFract="0.38923402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21887"
                           xFract="0.49986611"
                           y3="6.31323"
                           yFract="0.74801303"
                           z3="4.27386"
                           zFract="0.19234293"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38403"
                           xFract="0.75640166"
                           y3="6.39798"
                           yFract="0.7580545"
                           z3="6.46482"
                           zFract="0.29094599"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.04322"
                           xFract="0.24208768"
                           y3="6.44965"
                           yFract="0.76417654"
                           z3="6.43231"
                           zFract="0.2894829"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34534"
                           xFract="0.75181754"
                           y3="4.17048"
                           yFract="0.4941327"
                           z3="8.52525"
                           zFract="0.38367462"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29659"
                           xFract="0.74604147"
                           y3="0.02248"
                           yFract="0.00266351"
                           z3="4.18798"
                           zFract="0.18847795"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.19097"
                           xFract="0.02262678"
                           y3="2.10918"
                           yFract="0.24990284"
                           z3="6.26929"
                           zFract="0.28214626"/>
                     <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="2.19386"
                           xFract="0.25993602"
                           y3="0.14872"
                           yFract="0.01762085"
                           z3="6.20886"
                           zFract="0.27942664"/>
                     <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="0.08467"
                           xFract="0.01003199"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="4.25148"
                           zFract="0.19133573"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0160"
                           xFract="-0.00189573"
                           y3="0.07769"
                           yFract="0.00920498"
                           z3="8.47742"
                           zFract="0.38152205"/>
                     <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="2.11766"
                           xFract="0.25090758"
                           y3="1.95865"
                           yFract="0.23206754"
                           z3="4.0914"
                           zFract="0.18413141"/>
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                           id="a50"
                           x3="2.2020"
                           xFract="0.26090047"
                           y3="2.04599"
                           yFract="0.24241588"
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                           zFract="0.38496715"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.47916588"
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                           yFract="0.2548981"
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a77" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.21257"
                           xFract="0.49911967"
                           y3="4.20667"
                           yFract="0.49842062"
                           z3="6.43502"
                           zFract="0.28960486"/>
                     <atom elementType="Ni"
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                           x3="2.11164"
                           xFract="0.25019431"
                           y3="2.09591"
                           yFract="0.24833057"
                           z3="6.44222"
                           zFract="0.28992889"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10344"
                           xFract="0.24922275"
                           y3="0.02063"
                           yFract="0.00244431"
                           z3="4.19546"
                           zFract="0.18881458"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20804"
                           xFract="0.49858294"
                           y3="2.07846"
                           yFract="0.24626303"
                           z3="8.54533"
                           zFract="0.38457831"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21758"
                           xFract="0.49971327"
                           y3="6.34958"
                           yFract="0.75231991"
                           z3="8.49538"
                           zFract="0.38233033"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0816"
                           xFract="0.24663507"
                           y3="4.17206"
                           yFract="0.49431991"
                           z3="8.50597"
                           zFract="0.38280693"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0285"
                           xFract="0.00337678"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="4.22684"
                           zFract="0.19022682"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00163"
                           xFract="-0.00019313"
                           y3="6.33295"
                           yFract="0.75034953"
                           z3="4.23794"
                           zFract="0.19072637"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19873"
                           xFract="0.49747986"
                           y3="0.05858"
                           yFract="0.00694076"
                           z3="6.40221"
                           zFract="0.28812826"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00981"
                           xFract="-0.00116232"
                           y3="4.19488"
                           yFract="0.4970237"
                           z3="6.40898"
                           zFract="0.28843294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3567"
                           xFract="0.75316351"
                           y3="2.07194"
                           yFract="0.24549052"
                           z3="6.39448"
                           zFract="0.28778038"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04025"
                           xFract="-0.00476896"
                           y3="0.03039"
                           yFract="0.00360071"
                           z3="6.45111"
                           zFract="0.29032898"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32616"
                           xFract="0.74954502"
                           y3="4.22316"
                           yFract="0.50037441"
                           z3="4.25772"
                           zFract="0.19161656"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11022"
                           xFract="0.25002607"
                           y3="4.21231"
                           yFract="0.49908886"
                           z3="4.28103"
                           zFract="0.19266562"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02494"
                           xFract="-0.00295498"
                           y3="2.06634"
                           yFract="0.24482701"
                           z3="8.62313"
                           zFract="0.38807966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30745"
                           xFract="0.7473282"
                           y3="0.00342"
                           yFract="0.00040521"
                           z3="8.67165"
                           zFract="0.39026328"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00089"
                           xFract="-0.00010545"
                           y3="6.32287"
                           yFract="0.74915521"
                           z3="8.69366"
                           zFract="0.39125383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21741"
                           xFract="0.49969313"
                           y3="2.14655"
                           yFract="0.25433057"
                           z3="4.2865"
                           zFract="0.19291179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09083"
                           xFract="0.24772867"
                           y3="-0.00353"
                           yFract="-0.00041825"
                           z3="8.6538"
                           zFract="0.38945995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21777"
                           xFract="0.49973578"
                           y3="6.31297"
                           yFract="0.74798223"
                           z3="4.2768"
                           zFract="0.19247525"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38479"
                           xFract="0.75649171"
                           y3="6.39512"
                           yFract="0.75771564"
                           z3="6.46777"
                           zFract="0.29107876"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.0424"
                           xFract="0.24199052"
                           y3="6.44881"
                           yFract="0.76407701"
                           z3="6.4392"
                           zFract="0.28979298"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34744"
                           xFract="0.75206635"
                           y3="4.1696"
                           yFract="0.49402844"
                           z3="8.53066"
                           zFract="0.38391809"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29675"
                           xFract="0.74606043"
                           y3="0.02254"
                           yFract="0.00267062"
                           z3="4.18809"
                           zFract="0.1884829"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.18945"
                           xFract="0.02244668"
                           y3="2.11009"
                           yFract="0.25001066"
                           z3="6.27248"
                           zFract="0.28228983"/>
                     <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="2.19894"
                           xFract="0.26053791"
                           y3="0.14875"
                           yFract="0.01762441"
                           z3="6.20986"
                           zFract="0.27947165"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0828"
                           xFract="0.00981043"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="4.24797"
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                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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.28">
                  <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="4.20892"
                           xFract="0.4986872"
                           y3="4.20577"
                           yFract="0.49831398"
                           z3="6.44549"
                           zFract="0.29007606"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10764"
                           xFract="0.24972038"
                           y3="2.09389"
                           yFract="0.24809123"
                           z3="6.4546"
                           zFract="0.29048605"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10227"
                           xFract="0.24908412"
                           y3="0.02337"
                           yFract="0.00276896"
                           z3="4.19502"
                           zFract="0.18879478"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20653"
                           xFract="0.49840403"
                           y3="2.08092"
                           yFract="0.2465545"
                           z3="8.54728"
                           zFract="0.38466607"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2144"
                           xFract="0.49933649"
                           y3="6.3483"
                           yFract="0.75216825"
                           z3="8.50106"
                           zFract="0.38258596"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07669"
                           xFract="0.24605332"
                           y3="4.17139"
                           yFract="0.49424052"
                           z3="8.51587"
                           zFract="0.38325248"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02337"
                           xFract="0.00276896"
                           y3="2.10911"
                           yFract="0.24989455"
                           z3="4.22814"
                           zFract="0.19028533"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00125"
                           xFract="-0.0001481"
                           y3="6.33398"
                           yFract="0.75047156"
                           z3="4.2391"
                           zFract="0.19077858"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20102"
                           xFract="0.49775118"
                           y3="0.05448"
                           yFract="0.00645498"
                           z3="6.40523"
                           zFract="0.28826418"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00797"
                           xFract="-0.00094431"
                           y3="4.19601"
                           yFract="0.49715758"
                           z3="6.42244"
                           zFract="0.2890387"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35271"
                           xFract="0.75269076"
                           y3="2.07113"
                           yFract="0.24539455"
                           z3="6.40223"
                           zFract="0.28812916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0403"
                           xFract="-0.00477488"
                           y3="0.03064"
                           yFract="0.00363033"
                           z3="6.46413"
                           zFract="0.29091494"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32581"
                           xFract="0.74950355"
                           y3="4.2238"
                           yFract="0.50045024"
                           z3="4.26391"
                           zFract="0.19189514"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10934"
                           xFract="0.2499218"
                           y3="4.2163"
                           yFract="0.49956161"
                           z3="4.28587"
                           zFract="0.19288344"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02574"
                           xFract="-0.00304976"
                           y3="2.06601"
                           yFract="0.24478791"
                           z3="8.63537"
                           zFract="0.38863051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30856"
                           xFract="0.74745972"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="8.6761"
                           zFract="0.39046355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00147"
                           xFract="-0.00017417"
                           y3="6.31873"
                           yFract="0.74866469"
                           z3="8.70679"
                           zFract="0.39184473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="2.14554"
                           yFract="0.2542109"
                           z3="4.28707"
                           zFract="0.19293744"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08846"
                           xFract="0.24744787"
                           y3="-0.00614"
                           yFract="-0.00072749"
                           z3="8.66199"
                           zFract="0.38982853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2167"
                           xFract="0.499609"
                           y3="6.31336"
                           yFract="0.74802844"
                           z3="4.28054"
                           zFract="0.19264356"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38672"
                           xFract="0.75672038"
                           y3="6.39148"
                           yFract="0.75728436"
                           z3="6.47382"
                           zFract="0.29135104"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.03946"
                           xFract="0.24164218"
                           y3="6.4489"
                           yFract="0.76408768"
                           z3="6.4519"
                           zFract="0.29036454"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.35001"
                           xFract="0.75237085"
                           y3="4.16784"
                           yFract="0.49381991"
                           z3="8.54288"
                           zFract="0.38446805"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.2997"
                           xFract="0.74640995"
                           y3="0.02148"
                           yFract="0.00254502"
                           z3="4.18954"
                           zFract="0.18854815"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.18561"
                           xFract="0.02199171"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="6.27385"
                           zFract="0.28235149"/>
                     <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="2.2004"
                           xFract="0.2607109"
                           y3="0.14864"
                           yFract="0.01761137"
                           z3="6.20858"
                           zFract="0.27941404"/>
                     <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="0.08183"
                           xFract="0.0096955"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="4.23647"
                           zFract="0.19066022"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02351"
                           xFract="-0.00278555"
                           y3="0.0770"
                           yFract="0.00912322"
                           z3="8.48773"
                           zFract="0.38198605"/>
                     <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="2.11729"
                           xFract="0.25086374"
                           y3="1.96396"
                           yFract="0.23269668"
                           z3="4.08106"
                           zFract="0.18366607"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.20778"
                           xFract="0.26158531"
                           y3="2.02901"
                           yFract="0.24040403"
                           z3="8.56438"
                           zFract="0.38543564"/>
                     <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="4.03732"
                           xFract="0.47835545"
                           y3="2.14917"
                           yFract="0.254641"
                           z3="6.47641"
                           zFract="0.2914676"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.1989"
                           xFract="0.73446682"
                           y3="0.03065"
                           yFract="0.00363152"
                           z3="6.17312"
                           zFract="0.27781818"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.48557109"
                           y3="0.03281"
                           yFract="0.00388744"
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                           zFract="0.18829883"/>
                     <atom elementType="O"
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                           x3="4.19902"
                           xFract="0.49751422"
                           y3="-0.01094"
                           yFract="-0.00129621"
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                           zFract="0.38441089"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
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                           xFract="0.75316943"
                           y3="2.16733"
                           yFract="0.25679265"
                           z3="4.2790"
                           zFract="0.19257426"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.20272"
                           xFract="0.73491943"
                           y3="1.98985"
                           yFract="0.23576422"
                           z3="8.4989"
                           zFract="0.38248875"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.01256"
                           xFract="0.00148815"
                           y3="6.28755"
                           yFract="0.74497038"
                           z3="6.26749"
                           zFract="0.28206526"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10997"
                           xFract="0.24999645"
                           y3="4.08625"
                           yFract="0.48415284"
                           z3="6.45819"
                           zFract="0.29064761"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.10844"
                           xFract="0.01284834"
                           y3="4.21515"
                           yFract="0.49942536"
                           z3="4.27103"
                           zFract="0.19221557"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01757"
                           xFract="-0.00208175"
                           y3="4.0902"
                           yFract="0.48462085"
                           z3="8.57096"
                           zFract="0.38573177"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09387"
                           xFract="0.24808886"
                           y3="6.48562"
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a68" 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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.2098"
                           xFract="0.49879147"
                           y3="4.20512"
                           yFract="0.49823697"
                           z3="6.44748"
                           zFract="0.29016562"/>
                     <atom elementType="Ni"
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                           x3="2.10705"
                           xFract="0.24965047"
                           y3="2.09262"
                           yFract="0.24794076"
                           z3="6.45499"
                           zFract="0.2905036"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10286"
                           xFract="0.24915403"
                           y3="0.02307"
                           yFract="0.00273341"
                           z3="4.19602"
                           zFract="0.18883978"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20535"
                           xFract="0.49826422"
                           y3="2.08201"
                           yFract="0.24668365"
                           z3="8.54709"
                           zFract="0.38465752"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21502"
                           xFract="0.49940995"
                           y3="6.34774"
                           yFract="0.7521019"
                           z3="8.50225"
                           zFract="0.38263951"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07807"
                           xFract="0.24621682"
                           y3="4.17033"
                           yFract="0.49411493"
                           z3="8.52009"
                           zFract="0.38344239"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02447"
                           xFract="0.00289929"
                           y3="2.10911"
                           yFract="0.24989455"
                           z3="4.23106"
                           zFract="0.19041674"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00048"
                           xFract="-0.00005687"
                           y3="6.33433"
                           yFract="0.75051303"
                           z3="4.23768"
                           zFract="0.19071467"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20235"
                           xFract="0.49790877"
                           y3="0.05445"
                           yFract="0.00645142"
                           z3="6.40543"
                           zFract="0.28827318"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00837"
                           xFract="-0.00099171"
                           y3="4.19425"
                           yFract="0.49694905"
                           z3="6.42207"
                           zFract="0.28902205"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35242"
                           xFract="0.7526564"
                           y3="2.07112"
                           yFract="0.24539336"
                           z3="6.40351"
                           zFract="0.28818677"/>
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                           id="a22"
                           x3="-0.04038"
                           xFract="-0.00478436"
                           y3="0.03211"
                           yFract="0.0038045"
                           z3="6.46403"
                           zFract="0.29091044"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="4.22441"
                           yFract="0.50052251"
                           z3="4.26473"
                           zFract="0.19193204"/>
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                           id="a24"
                           x3="2.10828"
                           xFract="0.24979621"
                           y3="4.21638"
                           yFract="0.49957109"
                           z3="4.28674"
                           zFract="0.19292259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02496"
                           xFract="-0.00295735"
                           y3="2.06458"
                           yFract="0.24461848"
                           z3="8.63909"
                           zFract="0.38879793"/>
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                           id="a26"
                           x3="6.30744"
                           xFract="0.74732701"
                           y3="0.00669"
                           yFract="0.00079265"
                           z3="8.67615"
                           zFract="0.3904658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00248"
                           xFract="-0.00029384"
                           y3="6.31881"
                           yFract="0.74867417"
                           z3="8.71065"
                           zFract="0.39201845"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21228"
                           xFract="0.49908531"
                           y3="2.14493"
                           yFract="0.25413863"
                           z3="4.28749"
                           zFract="0.19295635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08762"
                           xFract="0.24734834"
                           y3="-0.00565"
                           yFract="-0.00066943"
                           z3="8.66317"
                           zFract="0.38988164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21663"
                           xFract="0.49960071"
                           y3="6.31342"
                           yFract="0.74803555"
                           z3="4.27996"
                           zFract="0.19261746"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38689"
                           xFract="0.75674052"
                           y3="6.39231"
                           yFract="0.7573827"
                           z3="6.47532"
                           zFract="0.29141854"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.03884"
                           xFract="0.24156872"
                           y3="6.45053"
                           yFract="0.76428081"
                           z3="6.45259"
                           zFract="0.29039559"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
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                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a46" order="S"/>
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                     <bond atomRefs2="a17 a62" order="S"/>
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                     <bond atomRefs2="a18 a44" order="S"/>
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                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2115"
                           xFract="0.49899289"
                           y3="4.20378"
                           yFract="0.4980782"
                           z3="6.45142"
                           zFract="0.29034293"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10424"
                           xFract="0.24931754"
                           y3="2.09189"
                           yFract="0.24785427"
                           z3="6.45489"
                           zFract="0.2904991"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10312"
                           xFract="0.24918483"
                           y3="0.02389"
                           yFract="0.00283057"
                           z3="4.1964"
                           zFract="0.18885689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20321"
                           xFract="0.49801066"
                           y3="2.08208"
                           yFract="0.24669194"
                           z3="8.54822"
                           zFract="0.38470837"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21734"
                           xFract="0.49968483"
                           y3="6.34679"
                           yFract="0.75198934"
                           z3="8.50566"
                           zFract="0.38279298"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08222"
                           xFract="0.24670853"
                           y3="4.16766"
                           yFract="0.49379858"
                           z3="8.53225"
                           zFract="0.38398965"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02778"
                           xFract="0.00329147"
                           y3="2.10885"
                           yFract="0.24986374"
                           z3="4.23784"
                           zFract="0.19072187"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00136"
                           xFract="0.00016114"
                           y3="6.3352"
                           yFract="0.75061611"
                           z3="4.23598"
                           zFract="0.19063816"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20216"
                           xFract="0.49788626"
                           y3="0.05407"
                           yFract="0.0064064"
                           z3="6.40658"
                           zFract="0.28832493"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0104"
                           xFract="-0.00123223"
                           y3="4.18975"
                           yFract="0.49641588"
                           z3="6.42088"
                           zFract="0.2889685"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3522"
                           xFract="0.75263033"
                           y3="2.07163"
                           yFract="0.24545379"
                           z3="6.40744"
                           zFract="0.28836364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04166"
                           xFract="-0.00493602"
                           y3="0.03602"
                           yFract="0.00426777"
                           z3="6.46363"
                           zFract="0.29089244"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32723"
                           xFract="0.7496718"
                           y3="4.22528"
                           yFract="0.50062559"
                           z3="4.26722"
                           zFract="0.1920441"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1069"
                           xFract="0.2496327"
                           y3="4.21536"
                           yFract="0.49945024"
                           z3="4.29009"
                           zFract="0.19307336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0224"
                           xFract="-0.00265403"
                           y3="2.06236"
                           yFract="0.24435545"
                           z3="8.65245"
                           zFract="0.38939919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30233"
                           xFract="0.74672156"
                           y3="0.00852"
                           yFract="0.00100948"
                           z3="8.6767"
                           zFract="0.39049055"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00564"
                           xFract="-0.00066825"
                           y3="6.31974"
                           yFract="0.74878436"
                           z3="8.7227"
                           zFract="0.39256076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20909"
                           xFract="0.49870735"
                           y3="2.14301"
                           yFract="0.25391114"
                           z3="4.28885"
                           zFract="0.19301755"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08598"
                           xFract="0.24715403"
                           y3="-0.00621"
                           yFract="-0.00073578"
                           z3="8.66774"
                           zFract="0.39008731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21625"
                           xFract="0.49955569"
                           y3="6.31228"
                           yFract="0.74790047"
                           z3="4.27799"
                           zFract="0.1925288"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38817"
                           xFract="0.75689218"
                           y3="6.3948"
                           yFract="0.75767773"
                           z3="6.48053"
                           zFract="0.29165302"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.03726"
                           xFract="0.24138152"
                           y3="6.45489"
                           yFract="0.76479739"
                           z3="6.45496"
                           zFract="0.29050225"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34274"
                           xFract="0.75150948"
                           y3="4.16759"
                           yFract="0.49379028"
                           z3="8.55146"
                           zFract="0.38485419"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.30715"
                           xFract="0.74729265"
                           y3="0.0197"
                           yFract="0.00233412"
                           z3="4.19412"
                           zFract="0.18875428"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.18281"
                           xFract="0.02165995"
                           y3="2.11089"
                           yFract="0.25010545"
                           z3="6.27348"
                           zFract="0.28233483"/>
                     <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="2.18516"
                           xFract="0.25890521"
                           y3="0.14873"
                           yFract="0.01762204"
                           z3="6.20259"
                           zFract="0.27914446"/>
                     <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="0.08581"
                           xFract="0.01016706"
                           y3="0.00888"
                           yFract="0.00105213"
                           z3="4.23092"
                           zFract="0.19041044"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03315"
                           xFract="-0.00392773"
                           y3="0.07496"
                           yFract="0.00888152"
                           z3="8.50411"
                           zFract="0.38272322"/>
                     <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="2.11304"
                           xFract="0.25036019"
                           y3="1.96743"
                           yFract="0.23310782"
                           z3="4.0826"
                           zFract="0.18373537"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.20326"
                           xFract="0.26104976"
                           y3="2.01868"
                           yFract="0.23918009"
                           z3="8.57233"
                           zFract="0.38579343"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.03445"
                           xFract="0.4780154"
                           y3="2.14551"
                           yFract="0.25420735"
                           z3="6.49281"
                           zFract="0.29220567"/>
                     <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="6.20327"
                           xFract="0.7349846"
                           y3="0.02552"
                           yFract="0.0030237"
                           z3="6.18152"
                           zFract="0.27819622"/>
                     <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="4.09441"
                           xFract="0.48511967"
                           y3="0.04339"
                           yFract="0.005141"
                           z3="4.19026"
                           zFract="0.18858056"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.20579"
                           xFract="0.49831635"
                           y3="-0.02148"
                           yFract="-0.00254502"
                           z3="8.54688"
                           zFract="0.38464806"/>
                     <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="6.35066"
                           xFract="0.75244787"
                           y3="2.16372"
                           yFract="0.25636493"
                           z3="4.28544"
                           zFract="0.19286409"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.20218"
                           xFract="0.73485545"
                           y3="1.98735"
                           yFract="0.23546801"
                           z3="8.50848"
                           zFract="0.38291989"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.20389"
                           yFract="0.49809123"
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                           yFract="0.24810664"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
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                           z3="2.10979"
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                           xFract="0.24683531"
                           y3="4.16737"
                           yFract="0.49376422"
                           z3="8.53498"
                           zFract="0.38411251"/>
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                           y3="2.10856"
                           yFract="0.24982938"
                           z3="4.23808"
                           zFract="0.19073267"/>
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                           y3="6.33528"
                           yFract="0.75062559"
                           z3="4.2375"
                           zFract="0.19070657"/>
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                           xFract="0.49750474"
                           y3="0.05374"
                           yFract="0.0063673"
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                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="6.42052"
                           zFract="0.2889523"/>
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                           xFract="0.75268246"
                           y3="2.07218"
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                           y3="0.00784"
                           yFract="0.00092891"
                           z3="8.67714"
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                           xFract="0.49858294"
                           y3="2.14247"
                           yFract="0.25384716"
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                           y3="-0.00791"
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                     <bond atomRefs2="a5 a43" order="S"/>
                     <bond atomRefs2="a5 a45" order="S"/>
                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a6 a48" order="S"/>
                     <bond atomRefs2="a6 a49" order="S"/>
                     <bond atomRefs2="a6 a43" order="S"/>
                     <bond atomRefs2="a6 a41" order="S"/>
                     <bond atomRefs2="a6 a63" order="S"/>
                     <bond atomRefs2="a6 a51" order="S"/>
                     <bond atomRefs2="a7 a46" order="S"/>
                     <bond atomRefs2="a7 a49" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a56" order="S"/>
                     <bond atomRefs2="a8 a52" order="S"/>
                     <bond atomRefs2="a8 a60" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
                     <bond atomRefs2="a9 a68" order="S"/>
                     <bond atomRefs2="a9 a63" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a9 a48" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a10 a51" order="S"/>
                     <bond atomRefs2="a10 a53" order="S"/>
                     <bond atomRefs2="a10 a56" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a58" order="S"/>
                     <bond atomRefs2="a11 a55" order="S"/>
                     <bond atomRefs2="a11 a75" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a69" order="S"/>
                     <bond atomRefs2="a12 a68" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a12 a61" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a13 a71" order="S"/>
                     <bond atomRefs2="a13 a75" order="S"/>
                     <bond atomRefs2="a13 a78" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a68" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a80" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a15 a70" order="S"/>
                     <bond atomRefs2="a15 a67" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a41" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" 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">0.002 0.005 -0.000 0.006 0.008 0.002 -0.000 0.001 0.008 0.004 -0.001 0.003 -0.001 0.002 -0.001 0.001 0.000 0.002 0.002 0.001 0.003 0.002 0.001 -0.010 -0.003 0.000 0.003 -0.002 -0.002 0.009 0.000 0.007 0.001 -0.002 0.002 0.004 0.003 0.001 -0.002 -0.002 0.002 -0.002 0.009 -0.002 0.004 -0.004 -0.002 0.011 0.008 0.007 0.012 0.010 0.006 -0.003 0.008 0.005 0.004 0.000 -0.000 -0.000 0.005 -0.002 0.011 0.004 0.004 -0.000 -0.001 0.008 -0.001 -0.001 0.014 0.004 0.005 0.002 0.009 0.012 0.008 0.004 0.002 -0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.002 0.004 -0.003 0.009 0.012 -0.002 0.001 0.008 0.013 0.005 -0.000 0.005 -0.001 0.001 -0.000 0.002 0.000 0.003 0.003 0.002 0.003 0.000 0.000 -0.002 0.003 0.001 0.001 -0.001 -0.001 0.008 0.003 0.005 -0.001 -0.001 0.002 0.006 0.004 -0.001 -0.005 -0.001 -0.012 -0.075 0.173 -0.067 0.041 -0.055 -0.168 0.117 0.134 0.147 0.092 0.184 0.034 -0.072 0.103 0.099 0.060 -0.002 -0.078 -0.053 0.057 -0.041 0.182 0.029 0.053 -0.038 -0.040 0.078 0.017 -0.017 0.155 0.052 0.023 -0.016 0.122 0.124 0.113 0.060 0.005 -0.036</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.539 0.752 1.312 1.535 1.334 1.228 -0.717 1.195 1.386 1.527 -0.000 0.002 -0.001 0.000 -0.000 0.001 0.000 0.001 0.001 0.001 -0.397 -0.505 -0.405 -0.106 -0.279 -0.017 -0.299 0.536 0.092 -0.385 0.009 0.004 -0.005 0.000 -0.000 0.008 0.004 -0.001 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.543 0.762 1.308 1.550 1.354 1.227 -0.716 1.204 1.407 1.537 -0.002 0.010 -0.002 0.003 -0.001 0.004 0.000 0.006 0.005 0.003 -0.390 -0.502 -0.404 -0.117 -0.280 -0.016 -0.295 0.532 0.089 -0.368 0.012 0.016 -0.005 -0.003 0.004 0.017 0.011 -0.002 -0.019 -0.003 -0.010 -0.077 0.181 -0.069 0.045 -0.059 -0.169 0.128 0.142 0.154 0.104 0.194 0.040 -0.075 0.111 0.104 0.064 -0.001 -0.078 -0.053 0.062 -0.043 0.192 0.033 0.057 -0.039 -0.041 0.087 0.016 -0.019 0.169 0.056 0.028 -0.014 0.131 0.136 0.120 0.064 0.008 -0.038</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.214</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.570</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.338</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.122</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.17597290</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.16797957</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.17197624</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5488</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1315227E-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="4.20997"
                        xFract="0.49881161"
                        y3="4.20359"
                        yFract="0.49805569"
                        z3="6.45051"
                        zFract="0.29030198"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.10346"
                        xFract="0.24922512"
                        y3="2.0926"
                        yFract="0.24793839"
                        z3="6.45571"
                        zFract="0.290536"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.10327"
                        xFract="0.24920261"
                        y3="0.02436"
                        yFract="0.00288626"
                        z3="4.19593"
                        zFract="0.18883573"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.20318"
                        xFract="0.49800711"
                        y3="2.07799"
                        yFract="0.24620735"
                        z3="8.55129"
                        zFract="0.38484653"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.21848"
                        xFract="0.49981991"
                        y3="6.34725"
                        yFract="0.75204384"
                        z3="8.50634"
                        zFract="0.38282358"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.08284"
                        xFract="0.24678199"
                        y3="4.16798"
                        yFract="0.49383649"
                        z3="8.53505"
                        zFract="0.38411566"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.02733"
                        xFract="0.00323815"
                        y3="2.10881"
                        yFract="0.249859"
                        z3="4.23597"
                        zFract="0.19063771"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.00101"
                        xFract="0.00011967"
                        y3="6.33461"
                        yFract="0.75054621"
                        z3="4.23992"
                        zFract="0.19081548"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.19734"
                        xFract="0.49731517"
                        y3="0.05361"
                        yFract="0.0063519"
                        z3="6.40677"
                        zFract="0.28833348"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="-0.01264"
                        xFract="-0.00149763"
                        y3="4.19032"
                        yFract="0.49648341"
                        z3="6.42246"
                        zFract="0.2890396"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.35287"
                        xFract="0.75270972"
                        y3="2.07216"
                        yFract="0.24551659"
                        z3="6.40988"
                        zFract="0.28847345"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.0433"
                        xFract="-0.00513033"
                        y3="0.03612"
                        yFract="0.00427962"
                        z3="6.46618"
                        zFract="0.2910072"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.32712"
                        xFract="0.74965877"
                        y3="4.22331"
                        yFract="0.50039218"
                        z3="4.26863"
                        zFract="0.19210756"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.10687"
                        xFract="0.24962915"
                        y3="4.21306"
                        yFract="0.49917773"
                        z3="4.29247"
                        zFract="0.19318047"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.02119"
                        xFract="-0.00251066"
                        y3="2.06447"
                        yFract="0.24460545"
                        z3="8.66145"
                        zFract="0.38980423"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.29944"
                        xFract="0.74637915"
                        y3="0.0076"
                        yFract="0.00090047"
                        z3="8.67821"
                        zFract="0.39055851"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-0.00605"
                        xFract="-0.00071682"
                        y3="6.32132"
                        yFract="0.74897156"
                        z3="8.72741"
                        zFract="0.39277273"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.20858"
                        xFract="0.49864692"
                        y3="2.14133"
                        yFract="0.25371209"
                        z3="4.28985"
                        zFract="0.19306256"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.08567"
                        xFract="0.2471173"
                        y3="-0.00887"
                        yFract="-0.00105095"
                        z3="8.67165"
                        zFract="0.39026328"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.21603"
                        xFract="0.49952962"
                        y3="6.31036"
                        yFract="0.74767299"
                        z3="4.2777"
                        zFract="0.19251575"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.38913"
                        xFract="0.75700592"
                        y3="6.39454"
                        yFract="0.75764692"
                        z3="6.4834"
                        zFract="0.29178218"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.03669"
                        xFract="0.24131398"
                        y3="6.45514"
                        yFract="0.76482701"
                        z3="6.4569"
                        zFract="0.29058956"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
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                        xFract="0.0000"
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   </module>
</module>
