<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="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="a32 a45" order="S"/>
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                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
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                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
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                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a38 a61" order="S"/>
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                  <bond atomRefs2="a38 a68" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a67" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
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                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
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                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         delimiter="|"
                         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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11174"
                           xFract="0.25020616"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="8.42988"
                           zFract="0.37938254"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="4.22177"
                           zFract="0.18999865"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21759"
                           xFract="0.49971445"
                           y3="0.00508"
                           yFract="0.0006019"
                           z3="6.33482"
                           zFract="0.28509541"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10872"
                           xFract="0.24984834"
                           y3="6.33445"
                           yFract="0.75052725"
                           z3="6.32991"
                           zFract="0.28487444"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32792"
                           xFract="0.74975355"
                           y3="0.00133"
                           yFract="0.00015758"
                           z3="4.21363"
                           zFract="0.18963231"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32674"
                           xFract="0.74961374"
                           y3="2.10957"
                           yFract="0.24994905"
                           z3="6.32661"
                           zFract="0.28472592"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00721"
                           xFract="0.00085427"
                           y3="6.34131"
                           yFract="0.75134005"
                           z3="8.4136"
                           zFract="0.37864986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32485"
                           xFract="0.74938981"
                           y3="4.20967"
                           yFract="0.49877607"
                           z3="8.42184"
                           zFract="0.3790207"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="4.2071"
                           yFract="0.49847156"
                           z3="6.32326"
                           zFract="0.28457516"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21929"
                           xFract="0.49991588"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="4.22467"
                           zFract="0.19012916"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2130"
                           xFract="0.49917062"
                           y3="6.34066"
                           yFract="0.75126303"
                           z3="8.41701"
                           zFract="0.37880333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11225"
                           xFract="0.25026659"
                           y3="0.00342"
                           yFract="0.00040521"
                           z3="4.21635"
                           zFract="0.18975473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00197"
                           xFract="0.00023341"
                           y3="-0.00286"
                           yFract="-0.00033886"
                           z3="6.33578"
                           zFract="0.28513861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21843"
                           xFract="0.49981398"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="4.2175"
                           zFract="0.18980648"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32388"
                           xFract="0.74927488"
                           y3="4.22018"
                           yFract="0.50002133"
                           z3="4.21461"
                           zFract="0.18967642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11272"
                           xFract="0.25032227"
                           y3="2.10579"
                           yFract="0.24950118"
                           z3="6.34084"
                           zFract="0.28536634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33147"
                           xFract="0.75017417"
                           y3="6.32971"
                           yFract="0.74996564"
                           z3="6.32856"
                           zFract="0.28481368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21436"
                           xFract="0.49933175"
                           y3="2.10562"
                           yFract="0.24948104"
                           z3="8.47095"
                           zFract="0.38123087"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00201"
                           xFract="-0.00023815"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="4.22366"
                           zFract="0.19008371"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11571"
                           xFract="0.25067654"
                           y3="4.21594"
                           yFract="0.49951896"
                           z3="4.21936"
                           zFract="0.18989019"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3260"
                           xFract="0.74952607"
                           y3="0.00462"
                           yFract="0.00054739"
                           z3="8.44277"
                           zFract="0.37996265"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11667"
                           xFract="0.25079028"
                           y3="4.21123"
                           yFract="0.4989609"
                           z3="8.44377"
                           zFract="0.38000765"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00263"
                           xFract="-0.00031161"
                           y3="4.21859"
                           yFract="0.49983294"
                           z3="6.32424"
                           zFract="0.28461926"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00831"
                           xFract="0.0009846"
                           y3="2.10139"
                           yFract="0.24897986"
                           z3="8.44538"
                           zFract="0.38008011"/>
                     <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="-0.0279"
                           xFract="-0.00330569"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="6.29911"
                           zFract="0.2834883"/>
                     <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="2.13129"
                           xFract="0.25252251"
                           y3="-0.02991"
                           yFract="-0.00354384"
                           z3="6.34186"
                           zFract="0.28541224"/>
                     <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="-0.02715"
                           xFract="-0.00321682"
                           y3="0.01894"
                           yFract="0.00224408"
                           z3="4.23248"
                           zFract="0.19048065"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00778"
                           xFract="0.0009218"
                           y3="-0.0057"
                           yFract="-0.00067536"
                           z3="8.45694"
                           zFract="0.38060036"/>
                     <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="2.08801"
                           xFract="0.24739455"
                           y3="2.1116"
                           yFract="0.25018957"
                           z3="4.21727"
                           zFract="0.18979613"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10493"
                           xFract="0.24939929"
                           y3="2.09904"
                           yFract="0.24870142"
                           z3="8.43888"
                           zFract="0.37978758"/>
                     <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="4.24831"
                           xFract="0.50335427"
                           y3="2.10247"
                           yFract="0.24910782"
                           z3="6.2905"
                           zFract="0.28310081"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74763744"
                           y3="0.03274"
                           yFract="0.00387915"
                           z3="6.30662"
                           zFract="0.28382628"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50336967"
                           y3="-0.02097"
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                           zFract="0.19010891"/>
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                           xFract="0.49914336"
                           y3="-0.00336"
                           yFract="-0.0003981"
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                           zFract="0.37967462"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75265284"
                           y3="2.07691"
                           yFract="0.24607938"
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                           zFract="0.19185779"/>
                     <atom elementType="O"
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                           xFract="0.75061374"
                           y3="2.11484"
                           yFract="0.25057346"
                           z3="8.42985"
                           zFract="0.37938119"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00349763"
                           y3="6.32202"
                           yFract="0.7490545"
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                           zFract="0.28538299"/>
                     <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="2.12745"
                           xFract="0.25206754"
                           y3="4.2472"
                           yFract="0.50322275"
                           z3="6.32548"
                           zFract="0.28467507"/>
                     <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="0.00517"
                           xFract="0.00061256"
                           y3="4.20302"
                           yFract="0.49798815"
                           z3="4.20332"
                           zFract="0.18916832"/>
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                           xFract="-0.00130806"
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                           yFract="0.50153436"
                           z3="8.47554"
                           zFract="0.38143744"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25179502"
                           y3="6.32995"
                           yFract="0.74999408"
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                           x3="2.10957"
                           xFract="0.24994905"
                           y3="6.3400"
                           yFract="0.75118483"
                           z3="8.43541"
                           zFract="0.37963141"/>
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                           x3="4.2200"
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                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
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                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="0.01374"
                           yFract="0.00162796"
                           z3="8.42091"
                           zFract="0.37897885"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00058"
                           xFract="0.00006872"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21537"
                           xFract="0.49945142"
                           y3="0.00978"
                           yFract="0.00115877"
                           z3="6.33965"
                           zFract="0.28531278"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10753"
                           xFract="0.24970735"
                           y3="6.33856"
                           yFract="0.75101422"
                           z3="6.33021"
                           zFract="0.28488794"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3260"
                           xFract="0.74952607"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="4.20794"
                           zFract="0.18937624"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32374"
                           xFract="0.74925829"
                           y3="2.10917"
                           yFract="0.24990166"
                           z3="6.32386"
                           zFract="0.28460216"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01387"
                           xFract="0.00164336"
                           y3="6.35175"
                           yFract="0.75257701"
                           z3="8.3896"
                           zFract="0.37756976"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3201"
                           xFract="0.74882701"
                           y3="4.20014"
                           yFract="0.49764692"
                           z3="8.40545"
                           zFract="0.37828308"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22153"
                           xFract="0.50018128"
                           y3="4.19519"
                           yFract="0.49706043"
                           z3="6.31743"
                           zFract="0.28431278"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21863"
                           xFract="0.49983768"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="4.22916"
                           zFract="0.19033123"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20654"
                           xFract="0.49840521"
                           y3="6.35049"
                           yFract="0.75242773"
                           z3="8.39616"
                           zFract="0.37786499"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11433"
                           xFract="0.25051303"
                           y3="0.00657"
                           yFract="0.00077844"
                           z3="4.21316"
                           zFract="0.18961116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="-0.0055"
                           yFract="-0.00065166"
                           z3="6.3415"
                           zFract="0.28539604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21697"
                           xFract="0.499641"
                           y3="2.11107"
                           yFract="0.25012678"
                           z3="4.21538"
                           zFract="0.18971107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="4.22035"
                           yFract="0.50004147"
                           z3="4.20983"
                           zFract="0.1894613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11524"
                           xFract="0.25062085"
                           y3="2.1019"
                           yFract="0.24904028"
                           z3="6.35122"
                           zFract="0.28583348"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33282"
                           xFract="0.75033412"
                           y3="6.32945"
                           yFract="0.74993483"
                           z3="6.32761"
                           zFract="0.28477093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20916"
                           xFract="0.49871564"
                           y3="2.10158"
                           yFract="0.24900237"
                           z3="8.49988"
                           zFract="0.38253285"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="6.33821"
                           yFract="0.75097275"
                           z3="4.22723"
                           zFract="0.19024437"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12098"
                           xFract="0.25130095"
                           y3="4.21219"
                           yFract="0.49907464"
                           z3="4.21896"
                           zFract="0.18987219"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="0.00889"
                           yFract="0.00105332"
                           z3="8.44569"
                           zFract="0.38009406"/>
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                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
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                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="0.01797"
                           yFract="0.00212915"
                           z3="8.41516"
                           zFract="0.37872007"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00076"
                           xFract="0.00009005"
                           y3="2.10013"
                           yFract="0.24883057"
                           z3="4.22474"
                           zFract="0.19013231"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21395"
                           xFract="0.49928318"
                           y3="0.01278"
                           yFract="0.00151422"
                           z3="6.34275"
                           zFract="0.2854523"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="6.3304"
                           zFract="0.28489649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32476"
                           xFract="0.74937915"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="4.20429"
                           zFract="0.18921197"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32181"
                           xFract="0.74902962"
                           y3="2.10891"
                           yFract="0.24987085"
                           z3="6.3221"
                           zFract="0.28452295"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01813"
                           xFract="0.0021481"
                           y3="6.35843"
                           yFract="0.75336848"
                           z3="8.37423"
                           zFract="0.37687804"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31705"
                           xFract="0.74846564"
                           y3="4.19404"
                           yFract="0.49692417"
                           z3="8.39495"
                           zFract="0.37781053"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2220"
                           xFract="0.50023697"
                           y3="4.18757"
                           yFract="0.49615758"
                           z3="6.31369"
                           zFract="0.28414446"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2182"
                           xFract="0.49978673"
                           y3="6.32804"
                           yFract="0.74976777"
                           z3="4.23203"
                           zFract="0.1904604"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20241"
                           xFract="0.49791588"
                           y3="6.35679"
                           yFract="0.75317417"
                           z3="8.3828"
                           zFract="0.37726373"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11567"
                           xFract="0.2506718"
                           y3="0.0086"
                           yFract="0.00101896"
                           z3="4.21111"
                           zFract="0.1895189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00494"
                           xFract="0.00058531"
                           y3="-0.00719"
                           yFract="-0.0008519"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21604"
                           xFract="0.49953081"
                           y3="2.11139"
                           yFract="0.25016469"
                           z3="4.21402"
                           zFract="0.18964986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31462"
                           xFract="0.74817773"
                           y3="4.22046"
                           yFract="0.5000545"
                           z3="4.20676"
                           zFract="0.18932313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11685"
                           xFract="0.25081161"
                           y3="2.09941"
                           yFract="0.24874526"
                           z3="6.35788"
                           zFract="0.28613321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33369"
                           xFract="0.7504372"
                           y3="6.32928"
                           yFract="0.74991469"
                           z3="6.3270"
                           zFract="0.28474347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20583"
                           xFract="0.49832109"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="8.51842"
                           zFract="0.38336724"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00504"
                           xFract="-0.00059716"
                           y3="6.34073"
                           yFract="0.75127133"
                           z3="4.22951"
                           zFract="0.19034698"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12436"
                           xFract="0.25170142"
                           y3="4.20979"
                           yFract="0.49879028"
                           z3="4.2187"
                           zFract="0.18986049"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31994"
                           xFract="0.74880806"
                           y3="0.01162"
                           yFract="0.00137678"
                           z3="8.44756"
                           zFract="0.38017822"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12677"
                           xFract="0.25198697"
                           y3="4.19794"
                           yFract="0.49738626"
                           z3="8.45007"
                           zFract="0.38029118"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00661"
                           xFract="-0.00078318"
                           y3="4.21647"
                           yFract="0.49958175"
                           z3="6.31614"
                           zFract="0.28425473"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0209"
                           xFract="0.0024763"
                           y3="2.08836"
                           yFract="0.24743602"
                           z3="8.45414"
                           zFract="0.38047435"/>
                     <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="-0.07015"
                           xFract="-0.00831161"
                           y3="2.12799"
                           yFract="0.25213152"
                           z3="6.25297"
                           zFract="0.28141179"/>
                     <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="2.16352"
                           xFract="0.25634123"
                           y3="-0.07521"
                           yFract="-0.00891114"
                           z3="6.36045"
                           zFract="0.28624887"/>
                     <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="-0.06826"
                           xFract="-0.00808768"
                           y3="0.04763"
                           yFract="0.00564336"
                           z3="4.25168"
                           zFract="0.19134473"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01956"
                           xFract="0.00231754"
                           y3="-0.01433"
                           yFract="-0.00169787"
                           z3="8.48319"
                           zFract="0.38178173"/>
                     <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="2.05471"
                           xFract="0.24344905"
                           y3="2.11401"
                           yFract="0.25047512"
                           z3="4.21344"
                           zFract="0.18962376"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09724"
                           xFract="0.24848815"
                           y3="2.08245"
                           yFract="0.24673578"
                           z3="8.4378"
                           zFract="0.37973897"/>
                     <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="4.29117"
                           xFract="0.50843246"
                           y3="2.09107"
                           yFract="0.24775711"
                           z3="6.23132"
                           zFract="0.28043744"/>
                     <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="6.27986"
                           xFract="0.74405924"
                           y3="0.08231"
                           yFract="0.00975237"
                           z3="6.27184"
                           zFract="0.28226103"/>
                     <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="4.29151"
                           xFract="0.50847275"
                           y3="-0.05273"
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                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11415"
                           xFract="0.25049171"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="8.42036"
                           zFract="0.3789541"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00407"
                           xFract="-0.00048223"
                           y3="2.10014"
                           yFract="0.24883175"
                           z3="4.2248"
                           zFract="0.19013501"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22043"
                           xFract="0.50005095"
                           y3="0.01396"
                           yFract="0.00165403"
                           z3="6.33544"
                           zFract="0.28512331"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13009"
                           xFract="0.25238033"
                           y3="6.3274"
                           yFract="0.74969194"
                           z3="6.35112"
                           zFract="0.28582898"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31928"
                           xFract="0.74872986"
                           y3="0.00484"
                           yFract="0.00057346"
                           z3="4.20212"
                           zFract="0.18911431"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31859"
                           xFract="0.7486481"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="6.32646"
                           zFract="0.28471917"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01509"
                           xFract="0.00178791"
                           y3="6.35217"
                           yFract="0.75262678"
                           z3="8.38611"
                           zFract="0.37741269"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31819"
                           xFract="0.74860071"
                           y3="4.19998"
                           yFract="0.49762796"
                           z3="8.40834"
                           zFract="0.37841314"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2199"
                           xFract="0.49998815"
                           y3="4.17653"
                           yFract="0.49484953"
                           z3="6.32587"
                           zFract="0.28469262"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21585"
                           xFract="0.49950829"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20432"
                           xFract="0.49814218"
                           y3="6.35486"
                           yFract="0.7529455"
                           z3="8.37167"
                           zFract="0.37676283"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12104"
                           xFract="0.25130806"
                           y3="0.01229"
                           yFract="0.00145616"
                           z3="4.21587"
                           zFract="0.18973312"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00201"
                           xFract="0.00023815"
                           y3="0.0011"
                           yFract="0.00013033"
                           z3="6.35443"
                           zFract="0.28597795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2166"
                           xFract="0.49959716"
                           y3="2.1073"
                           yFract="0.24968009"
                           z3="4.19335"
                           zFract="0.18871962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30715"
                           xFract="0.74729265"
                           y3="4.21619"
                           yFract="0.49954858"
                           z3="4.20826"
                           zFract="0.18939064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1216"
                           xFract="0.25137441"
                           y3="2.09374"
                           yFract="0.24807346"
                           z3="6.34745"
                           zFract="0.28566382"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3244"
                           xFract="0.74933649"
                           y3="6.33363"
                           yFract="0.75043009"
                           z3="6.33405"
                           zFract="0.28506076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20789"
                           xFract="0.49856517"
                           y3="2.10291"
                           yFract="0.24915995"
                           z3="8.54931"
                           zFract="0.38475743"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00454"
                           xFract="-0.00053791"
                           y3="6.34387"
                           yFract="0.75164336"
                           z3="4.23334"
                           zFract="0.19051935"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.13009"
                           xFract="0.25238033"
                           y3="4.20659"
                           yFract="0.49841114"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31775"
                           xFract="0.74854858"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="8.44427"
                           zFract="0.38003015"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12925"
                           xFract="0.25228081"
                           y3="4.20245"
                           yFract="0.49792062"
                           z3="8.45399"
                           zFract="0.3804676"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00617"
                           xFract="-0.00073104"
                           y3="4.20767"
                           yFract="0.4985391"
                           z3="6.32191"
                           zFract="0.2845144"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="2.0949"
                           yFract="0.2482109"
                           z3="8.45569"
                           zFract="0.3805441"/>
                     <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="-0.10042"
                           xFract="-0.0118981"
                           y3="2.14617"
                           yFract="0.25428555"
                           z3="6.25528"
                           zFract="0.28151575"/>
                     <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="2.18572"
                           xFract="0.25897156"
                           y3="-0.10341"
                           yFract="-0.01225237"
                           z3="6.35718"
                           zFract="0.28610171"/>
                     <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="-0.10031"
                           xFract="-0.01188507"
                           y3="0.03907"
                           yFract="0.00462915"
                           z3="4.26959"
                           zFract="0.19215077"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0155"
                           xFract="0.00183649"
                           y3="-0.00533"
                           yFract="-0.00063152"
                           z3="8.48684"
                           zFract="0.38194599"/>
                     <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="2.03432"
                           xFract="0.24103318"
                           y3="2.10752"
                           yFract="0.24970616"
                           z3="4.22944"
                           zFract="0.19034383"/>
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                           id="a50"
                           x3="2.09413"
                           xFract="0.24811967"
                           y3="2.07999"
                           yFract="0.24644431"
                           z3="8.42827"
                           zFract="0.37931008"/>
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                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.51137678"
                           y3="2.08697"
                           yFract="0.24727133"
                           z3="6.21164"
                           zFract="0.27955176"/>
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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="0.74162678"
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                           yFract="0.01337204"
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                           zFract="0.28267012"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.50364455"
                           z3="8.46408"
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                     <bond atomRefs2="a32 a45" order="S"/>
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                     <bond atomRefs2="a33 a45" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11412"
                           xFract="0.25048815"
                           y3="0.00899"
                           yFract="0.00106517"
                           z3="8.42118"
                           zFract="0.378991"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00483"
                           xFract="-0.00057227"
                           y3="2.10014"
                           yFract="0.24883175"
                           z3="4.22481"
                           zFract="0.19013546"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22145"
                           xFract="0.5001718"
                           y3="0.01415"
                           yFract="0.00167654"
                           z3="6.33429"
                           zFract="0.28507156"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13376"
                           xFract="0.25281517"
                           y3="6.32523"
                           yFract="0.74943483"
                           z3="6.35439"
                           zFract="0.28597615"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31842"
                           xFract="0.74862796"
                           y3="0.00508"
                           yFract="0.0006019"
                           z3="4.20177"
                           zFract="0.18909856"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31808"
                           xFract="0.74858768"
                           y3="2.09696"
                           yFract="0.24845498"
                           z3="6.32715"
                           zFract="0.28475023"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01461"
                           xFract="0.00173104"
                           y3="6.35118"
                           yFract="0.75250948"
                           z3="8.38798"
                           zFract="0.37749685"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31837"
                           xFract="0.74862204"
                           y3="4.20091"
                           yFract="0.49773815"
                           z3="8.41046"
                           zFract="0.37850855"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="4.17479"
                           yFract="0.49464336"
                           z3="6.3278"
                           zFract="0.28477948"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21548"
                           xFract="0.49946445"
                           y3="6.33001"
                           yFract="0.75000118"
                           z3="4.24265"
                           zFract="0.19093834"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20463"
                           xFract="0.49817891"
                           y3="6.35455"
                           yFract="0.75290877"
                           z3="8.36991"
                           zFract="0.37668362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12189"
                           xFract="0.25140877"
                           y3="0.01287"
                           yFract="0.00152488"
                           z3="4.21662"
                           zFract="0.18976688"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="6.35589"
                           zFract="0.28604365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21669"
                           xFract="0.49960782"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="4.19009"
                           zFract="0.18857291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30598"
                           xFract="0.74715403"
                           y3="4.21552"
                           yFract="0.49946919"
                           z3="4.2085"
                           zFract="0.18940144"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12235"
                           xFract="0.25146327"
                           y3="2.09285"
                           yFract="0.24796801"
                           z3="6.3458"
                           zFract="0.28558956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="6.33517"
                           zFract="0.28511116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20821"
                           xFract="0.49860308"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="8.55419"
                           zFract="0.38497705"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00446"
                           xFract="-0.00052844"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="4.23395"
                           zFract="0.1905468"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.13099"
                           xFract="0.25248697"
                           y3="4.20609"
                           yFract="0.4983519"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3174"
                           xFract="0.74850711"
                           y3="0.0017"
                           yFract="0.00020142"
                           z3="8.44375"
                           zFract="0.38000675"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12965"
                           xFract="0.2523282"
                           y3="4.20316"
                           yFract="0.49800474"
                           z3="8.45461"
                           zFract="0.3804955"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.0061"
                           xFract="-0.00072275"
                           y3="4.20628"
                           yFract="0.49837441"
                           z3="6.32282"
                           zFract="0.28455536"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01774"
                           xFract="0.0021019"
                           y3="2.09594"
                           yFract="0.24833412"
                           z3="8.45593"
                           zFract="0.38055491"/>
                     <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="-0.1052"
                           xFract="-0.01246445"
                           y3="2.14903"
                           yFract="0.25462441"
                           z3="6.25564"
                           zFract="0.28153195"/>
                     <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="2.18922"
                           xFract="0.25938626"
                           y3="-0.10786"
                           yFract="-0.01277962"
                           z3="6.35666"
                           zFract="0.28607831"/>
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                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
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                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11429"
                           xFract="0.25050829"
                           y3="0.00744"
                           yFract="0.00088152"
                           z3="8.42656"
                           zFract="0.37923312"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01642"
                           xFract="-0.0019455"
                           y3="2.10096"
                           yFract="0.24892891"
                           z3="4.22797"
                           zFract="0.19027768"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="0.0231"
                           yFract="0.00273697"
                           z3="6.32785"
                           zFract="0.28478173"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12242"
                           xFract="0.25147156"
                           y3="6.32253"
                           yFract="0.74911493"
                           z3="6.35752"
                           zFract="0.28611701"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="0.00603"
                           yFract="0.00071445"
                           z3="4.20935"
                           zFract="0.18943969"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31636"
                           xFract="0.74838389"
                           y3="2.09508"
                           yFract="0.24823223"
                           z3="6.32548"
                           zFract="0.28467507"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01337"
                           xFract="0.00158412"
                           y3="6.34626"
                           yFract="0.75192654"
                           z3="8.38971"
                           zFract="0.37757471"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3217"
                           xFract="0.74901659"
                           y3="4.20314"
                           yFract="0.49800237"
                           z3="8.41901"
                           zFract="0.37889334"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21725"
                           xFract="0.49967417"
                           y3="4.16049"
                           yFract="0.49294905"
                           z3="6.33549"
                           zFract="0.28512556"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21159"
                           xFract="0.49900355"
                           y3="6.33478"
                           yFract="0.75056635"
                           z3="4.24504"
                           zFract="0.1910459"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20765"
                           xFract="0.49853673"
                           y3="6.35877"
                           yFract="0.75340877"
                           z3="8.37383"
                           zFract="0.37686004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12279"
                           xFract="0.2515154"
                           y3="0.01424"
                           yFract="0.0016872"
                           z3="4.2257"
                           zFract="0.19017552"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="0.00698"
                           yFract="0.00082701"
                           z3="6.3627"
                           zFract="0.28635014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21914"
                           xFract="0.4998981"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="4.17363"
                           zFract="0.18783213"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30878"
                           xFract="0.74748578"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12656"
                           xFract="0.25196209"
                           y3="2.08274"
                           yFract="0.24677014"
                           z3="6.33296"
                           zFract="0.2850117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32272"
                           xFract="0.74913744"
                           y3="6.3416"
                           yFract="0.75137441"
                           z3="6.33361"
                           zFract="0.28504095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20909"
                           xFract="0.49870735"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="8.57544"
                           zFract="0.38593339"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00122"
                           xFract="-0.00014455"
                           y3="6.34355"
                           yFract="0.75160545"
                           z3="4.23637"
                           zFract="0.19065572"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12818"
                           xFract="0.25215403"
                           y3="4.20924"
                           yFract="0.49872512"
                           z3="4.21882"
                           zFract="0.18986589"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31599"
                           xFract="0.74834005"
                           y3="-0.00397"
                           yFract="-0.00047038"
                           z3="8.43898"
                           zFract="0.37979208"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12557"
                           xFract="0.25184479"
                           y3="4.20261"
                           yFract="0.49793957"
                           z3="8.46081"
                           zFract="0.38077453"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="4.20492"
                           yFract="0.49821327"
                           z3="6.32365"
                           zFract="0.28459271"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01627"
                           xFract="0.00192773"
                           y3="2.10308"
                           yFract="0.24918009"
                           z3="8.4532"
                           zFract="0.38043204"/>
                     <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="-0.12903"
                           xFract="-0.01528791"
                           y3="2.16143"
                           yFract="0.2560936"
                           z3="6.27993"
                           zFract="0.28262511"/>
                     <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="2.20461"
                           xFract="0.26120972"
                           y3="-0.13204"
                           yFract="-0.01564455"
                           z3="6.34864"
                           zFract="0.28571737"/>
                     <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="-0.13579"
                           xFract="-0.01608886"
                           y3="0.02495"
                           yFract="0.00295616"
                           z3="4.29422"
                           zFract="0.19325923"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00926"
                           xFract="0.00109716"
                           y3="-0.00226"
                           yFract="-0.00026777"
                           z3="8.48028"
                           zFract="0.38165077"/>
                     <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="2.01067"
                           xFract="0.23823104"
                           y3="2.09999"
                           yFract="0.24881398"
                           z3="4.25845"
                           zFract="0.19164941"/>
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                           x3="2.09692"
                           xFract="0.24845024"
                           y3="2.08011"
                           yFract="0.24645853"
                           z3="8.40389"
                           zFract="0.37821287"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51324763"
                           y3="2.08531"
                           yFract="0.24707464"
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                           zFract="0.27891944"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7400782"
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                           yFract="0.01579858"
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                           zFract="0.28393294"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49853555"
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                           yFract="0.00135071"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.76033175"
                           y3="1.97371"
                           yFract="0.2338519"
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                           zFract="0.19589874"/>
                     <atom elementType="O"
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                           x3="6.33795"
                           xFract="0.75094194"
                           y3="2.09955"
                           yFract="0.24876185"
                           z3="8.38419"
                           zFract="0.37732628"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.01546919"
                           y3="6.2697"
                           yFract="0.74285545"
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                           zFract="0.28540774"/>
                     <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="2.14536"
                           xFract="0.25418957"
                           y3="4.3256"
                           yFract="0.51251185"
                           z3="6.34724"
                           zFract="0.28565437"/>
                     <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"/>
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                           x3="-0.00545"
                           xFract="-0.00064573"
                           y3="4.19775"
                           yFract="0.49736374"
                           z3="4.17582"
                           zFract="0.18793069"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.00158"
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
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                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a61" 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.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.11443"
                           xFract="0.25052488"
                           y3="0.0080"
                           yFract="0.00094787"
                           z3="8.42889"
                           zFract="0.37933798"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.02272"
                           xFract="-0.00269194"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="4.22994"
                           zFract="0.19036634"/>
                     <atom elementType="Ni"
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                           x3="4.22584"
                           xFract="0.50069194"
                           y3="0.02846"
                           yFract="0.00337204"
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                           zFract="0.28466562"/>
                     <atom elementType="Ni"
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                           x3="2.11072"
                           xFract="0.25008531"
                           y3="6.32357"
                           yFract="0.74923815"
                           z3="6.3554"
                           zFract="0.2860216"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3326"
                           xFract="0.75030806"
                           y3="0.00634"
                           yFract="0.00075118"
                           z3="4.21452"
                           zFract="0.18967237"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74833175"
                           y3="2.09593"
                           yFract="0.24833294"
                           z3="6.32358"
                           zFract="0.28458956"/>
                     <atom elementType="Mg"
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                           x3="0.01319"
                           xFract="0.0015628"
                           y3="6.34442"
                           yFract="0.75170853"
                           z3="8.38845"
                           zFract="0.377518"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32356"
                           xFract="0.74923697"
                           y3="4.20336"
                           yFract="0.49802844"
                           z3="8.42171"
                           zFract="0.37901485"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="4.21621"
                           xFract="0.49955095"
                           y3="4.15372"
                           yFract="0.49214692"
                           z3="6.3379"
                           zFract="0.28523402"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20963"
                           xFract="0.49877133"
                           y3="6.33743"
                           yFract="0.75088033"
                           z3="4.24473"
                           zFract="0.19103195"/>
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                           x3="4.20916"
                           xFract="0.49871564"
                           y3="6.36178"
                           yFract="0.7537654"
                           z3="8.37848"
                           zFract="0.37706931"/>
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                           x3="2.1223"
                           xFract="0.25145735"
                           y3="0.01438"
                           yFract="0.00170379"
                           z3="4.23045"
                           zFract="0.19038929"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00004265"
                           y3="0.0082"
                           yFract="0.00097156"
                           z3="6.36513"
                           zFract="0.2864595"/>
                     <atom elementType="Cu"
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                           xFract="0.50006635"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="4.16741"
                           zFract="0.18755221"/>
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                           id="a27"
                           x3="6.3120"
                           xFract="0.7478673"
                           y3="4.20837"
                           yFract="0.49862204"
                           z3="4.20981"
                           zFract="0.1894604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12825"
                           xFract="0.25216232"
                           y3="2.07753"
                           yFract="0.24615284"
                           z3="6.32699"
                           zFract="0.28474302"/>
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                           x3="6.32441"
                           xFract="0.74933768"
                           y3="6.34529"
                           yFract="0.75181161"
                           z3="6.33125"
                           zFract="0.28493474"/>
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                           x3="4.20923"
                           xFract="0.49872393"
                           y3="2.10274"
                           yFract="0.24913981"
                           z3="8.58263"
                           zFract="0.38625698"/>
                     <atom elementType="Zn"
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                           x3="0.0007"
                           xFract="0.00008294"
                           y3="6.34243"
                           yFract="0.75147275"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25181043"
                           y3="4.21185"
                           yFract="0.49903436"
                           z3="4.21957"
                           zFract="0.18989964"/>
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                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11612"
                           xFract="0.25072512"
                           y3="0.00968"
                           yFract="0.00114692"
                           z3="8.42674"
                           zFract="0.37924122"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03034"
                           xFract="-0.00359479"
                           y3="2.09986"
                           yFract="0.24879858"
                           z3="4.24369"
                           zFract="0.19098515"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22361"
                           xFract="0.50042773"
                           y3="0.02909"
                           yFract="0.00344668"
                           z3="6.32653"
                           zFract="0.28472232"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14381"
                           xFract="0.25400592"
                           y3="6.31391"
                           yFract="0.7480936"
                           z3="6.36865"
                           zFract="0.28661791"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32408"
                           xFract="0.74929858"
                           y3="0.00757"
                           yFract="0.00089692"
                           z3="4.22817"
                           zFract="0.19028668"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30904"
                           xFract="0.74751659"
                           y3="2.10173"
                           yFract="0.24902014"
                           z3="6.32762"
                           zFract="0.28477138"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01761"
                           xFract="0.00208649"
                           y3="6.34257"
                           yFract="0.75148934"
                           z3="8.38778"
                           zFract="0.37748785"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32422"
                           xFract="0.74931517"
                           y3="4.19884"
                           yFract="0.49749289"
                           z3="8.41696"
                           zFract="0.37880108"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21528"
                           xFract="0.49944076"
                           y3="4.1516"
                           yFract="0.49189573"
                           z3="6.34246"
                           zFract="0.28543924"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="6.3406"
                           yFract="0.75125592"
                           z3="4.25044"
                           zFract="0.19128893"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20625"
                           xFract="0.49837085"
                           y3="6.36435"
                           yFract="0.75406991"
                           z3="8.37835"
                           zFract="0.37706346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11914"
                           xFract="0.25108294"
                           y3="0.01811"
                           yFract="0.00214573"
                           z3="4.23537"
                           zFract="0.19061071"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00067"
                           xFract="0.00007938"
                           y3="0.00856"
                           yFract="0.00101422"
                           z3="6.36983"
                           zFract="0.28667102"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22319"
                           xFract="0.50037796"
                           y3="2.12091"
                           yFract="0.25129265"
                           z3="4.16291"
                           zFract="0.18734968"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31606"
                           xFract="0.74834834"
                           y3="4.2058"
                           yFract="0.49831754"
                           z3="4.21187"
                           zFract="0.18955311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12858"
                           xFract="0.25220142"
                           y3="2.06862"
                           yFract="0.24509716"
                           z3="6.32212"
                           zFract="0.28452385"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32725"
                           xFract="0.74967417"
                           y3="6.34865"
                           yFract="0.75220972"
                           z3="6.32715"
                           zFract="0.28475023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="2.10188"
                           yFract="0.24903791"
                           z3="8.59017"
                           zFract="0.38659631"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00454"
                           xFract="0.00053791"
                           y3="6.33986"
                           yFract="0.75116825"
                           z3="4.23826"
                           zFract="0.19074077"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12024"
                           xFract="0.25121327"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="4.22451"
                           zFract="0.19012196"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31594"
                           xFract="0.74833412"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="8.43514"
                           zFract="0.37961926"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12014"
                           xFract="0.25120142"
                           y3="4.19986"
                           yFract="0.49761374"
                           z3="8.46859"
                           zFract="0.38112466"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="4.20369"
                           yFract="0.49806754"
                           z3="6.32194"
                           zFract="0.28451575"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01418"
                           xFract="0.00168009"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="8.44496"
                           zFract="0.38006121"/>
                     <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="-0.15091"
                           xFract="-0.01788033"
                           y3="2.16778"
                           yFract="0.25684597"
                           z3="6.31933"
                           zFract="0.28439829"/>
                     <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="2.20927"
                           xFract="0.26176185"
                           y3="-0.15126"
                           yFract="-0.0179218"
                           z3="6.33865"
                           zFract="0.28526778"/>
                     <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="-0.15778"
                           xFract="-0.01869431"
                           y3="0.00805"
                           yFract="0.00095379"
                           z3="4.32671"
                           zFract="0.19472142"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00594"
                           xFract="0.00070379"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="8.4616"
                           zFract="0.38081008"/>
                     <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="1.98297"
                           xFract="0.23494905"
                           y3="2.09517"
                           yFract="0.24824289"
                           z3="4.29128"
                           zFract="0.19312691"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10722"
                           xFract="0.24967062"
                           y3="2.07892"
                           yFract="0.24631754"
                           z3="8.36145"
                           zFract="0.37630288"/>
                     <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="4.33632"
                           xFract="0.51378199"
                           y3="2.08605"
                           yFract="0.24716232"
                           z3="6.18462"
                           zFract="0.27833573"/>
                     <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="6.24556"
                           xFract="0.73999526"
                           y3="0.1434"
                           yFract="0.01699052"
                           z3="6.3445"
                           zFract="0.28553105"/>
                     <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="4.36346"
                           xFract="0.51699763"
                           y3="-0.00376"
                           yFract="-0.0004455"
                           z3="4.19866"
                           zFract="0.1889586"/>
                     <atom elementType="O"
                           id="a57"
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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>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1172"
                           xFract="0.25085308"
                           y3="0.01005"
                           yFract="0.00119076"
                           z3="8.42074"
                           zFract="0.3789712"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03046"
                           xFract="-0.003609"
                           y3="2.0951"
                           yFract="0.2482346"
                           z3="4.25444"
                           zFract="0.19146895"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22183"
                           xFract="0.50021682"
                           y3="0.02852"
                           yFract="0.00337915"
                           z3="6.33162"
                           zFract="0.2849514"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13937"
                           xFract="0.25347986"
                           y3="6.31026"
                           yFract="0.74766114"
                           z3="6.36993"
                           zFract="0.28667552"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32318"
                           xFract="0.74919194"
                           y3="0.00817"
                           yFract="0.00096801"
                           z3="4.23324"
                           zFract="0.19051485"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30088"
                           xFract="0.74654976"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="6.3323"
                           zFract="0.284982"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02041"
                           xFract="0.00241825"
                           y3="6.3395"
                           yFract="0.75112559"
                           z3="8.38782"
                           zFract="0.37748965"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32411"
                           xFract="0.74930213"
                           y3="4.19727"
                           yFract="0.49730687"
                           z3="8.41076"
                           zFract="0.37852205"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21723"
                           xFract="0.4996718"
                           y3="4.15411"
                           yFract="0.49219313"
                           z3="6.34512"
                           zFract="0.28555896"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21354"
                           xFract="0.4992346"
                           y3="6.3392"
                           yFract="0.75109005"
                           z3="4.25105"
                           zFract="0.19131638"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20723"
                           xFract="0.49848697"
                           y3="6.36059"
                           yFract="0.75362441"
                           z3="8.37478"
                           zFract="0.37690279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1157"
                           xFract="0.25067536"
                           y3="0.02071"
                           yFract="0.00245379"
                           z3="4.23288"
                           zFract="0.19049865"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="0.00102"
                           yFract="0.00012085"
                           z3="6.37171"
                           zFract="0.28675563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22236"
                           xFract="0.50027962"
                           y3="2.13011"
                           yFract="0.2523827"
                           z3="4.16555"
                           zFract="0.1874685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31366"
                           xFract="0.74806398"
                           y3="4.20594"
                           yFract="0.49833412"
                           z3="4.21405"
                           zFract="0.18965122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1268"
                           xFract="0.25199052"
                           y3="2.06655"
                           yFract="0.2448519"
                           z3="6.32288"
                           zFract="0.28455806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33333"
                           xFract="0.75039455"
                           y3="6.3453"
                           yFract="0.7518128"
                           z3="6.33031"
                           zFract="0.28489244"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21137"
                           xFract="0.49897749"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="8.58951"
                           zFract="0.38656661"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00952"
                           xFract="0.00112796"
                           y3="6.34124"
                           yFract="0.75133175"
                           z3="4.24653"
                           zFract="0.19111296"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11872"
                           xFract="0.25103318"
                           y3="4.2144"
                           yFract="0.49933649"
                           z3="4.22633"
                           zFract="0.19020387"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31634"
                           xFract="0.74838152"
                           y3="0.00606"
                           yFract="0.00071801"
                           z3="8.4386"
                           zFract="0.37977498"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12113"
                           xFract="0.25131872"
                           y3="4.19828"
                           yFract="0.49742654"
                           z3="8.46965"
                           zFract="0.38117237"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="4.20635"
                           yFract="0.4983827"
                           z3="6.32414"
                           zFract="0.28461476"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01296"
                           xFract="0.00153555"
                           y3="2.10967"
                           yFract="0.2499609"
                           z3="8.44398"
                           zFract="0.3800171"/>
                     <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="-0.15792"
                           xFract="-0.0187109"
                           y3="2.16572"
                           yFract="0.2566019"
                           z3="6.32395"
                           zFract="0.28460621"/>
                     <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="2.20617"
                           xFract="0.26139455"
                           y3="-0.15506"
                           yFract="-0.01837204"
                           z3="6.34165"
                           zFract="0.28540279"/>
                     <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="-0.15575"
                           xFract="-0.01845379"
                           y3="0.00765"
                           yFract="0.0009064"
                           z3="4.33791"
                           zFract="0.19522547"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00886"
                           xFract="0.00104976"
                           y3="-0.00471"
                           yFract="-0.00055806"
                           z3="8.45631"
                           zFract="0.38057201"/>
                     <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="1.97289"
                           xFract="0.23375474"
                           y3="2.0976"
                           yFract="0.24853081"
                           z3="4.29133"
                           zFract="0.19312916"/>
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                           id="a50"
                           x3="2.11072"
                           xFract="0.25008531"
                           y3="2.07571"
                           yFract="0.2459372"
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                           zFract="0.37561926"/>
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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="0.09495005"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
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                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11941"
                           xFract="0.25111493"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="8.41942"
                           zFract="0.37891179"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03314"
                           xFract="-0.00392654"
                           y3="2.0953"
                           yFract="0.24825829"
                           z3="4.25577"
                           zFract="0.1915288"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22136"
                           xFract="0.50016114"
                           y3="0.02676"
                           yFract="0.00317062"
                           z3="6.3335"
                           zFract="0.285036"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14528"
                           xFract="0.25418009"
                           y3="6.31006"
                           yFract="0.74763744"
                           z3="6.36699"
                           zFract="0.2865432"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32311"
                           xFract="0.74918365"
                           y3="0.00716"
                           yFract="0.00084834"
                           z3="4.23267"
                           zFract="0.1904892"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3015"
                           xFract="0.74662322"
                           y3="2.10461"
                           yFract="0.24936137"
                           z3="6.33148"
                           zFract="0.28494509"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02314"
                           xFract="0.00274171"
                           y3="6.33803"
                           yFract="0.75095142"
                           z3="8.38998"
                           zFract="0.37758686"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32332"
                           xFract="0.74920853"
                           y3="4.1973"
                           yFract="0.49731043"
                           z3="8.41112"
                           zFract="0.37853825"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21697"
                           xFract="0.499641"
                           y3="4.15632"
                           yFract="0.49245498"
                           z3="6.34592"
                           zFract="0.28559496"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="4.25049"
                           zFract="0.19129118"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20896"
                           xFract="0.49869194"
                           y3="6.35801"
                           yFract="0.75331872"
                           z3="8.37333"
                           zFract="0.37683753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1162"
                           xFract="0.2507346"
                           y3="0.01998"
                           yFract="0.0023673"
                           z3="4.23104"
                           zFract="0.19041584"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="-0.00155"
                           yFract="-0.00018365"
                           z3="6.3740"
                           zFract="0.28685869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22099"
                           xFract="0.5001173"
                           y3="2.13337"
                           yFract="0.25276896"
                           z3="4.16373"
                           zFract="0.18738659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31238"
                           xFract="0.74791232"
                           y3="4.20647"
                           yFract="0.49839692"
                           z3="4.21388"
                           zFract="0.18964356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12534"
                           xFract="0.25181754"
                           y3="2.06672"
                           yFract="0.24487204"
                           z3="6.31793"
                           zFract="0.28433528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33436"
                           xFract="0.75051659"
                           y3="6.34401"
                           yFract="0.75165995"
                           z3="6.32773"
                           zFract="0.28477633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21075"
                           xFract="0.49890403"
                           y3="2.10519"
                           yFract="0.24943009"
                           z3="8.58944"
                           zFract="0.38656346"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01138"
                           xFract="0.00134834"
                           y3="6.34188"
                           yFract="0.75140758"
                           z3="4.24633"
                           zFract="0.19110396"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11794"
                           xFract="0.25094076"
                           y3="4.21303"
                           yFract="0.49917417"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3147"
                           xFract="0.7481872"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="8.43933"
                           zFract="0.37980783"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12263"
                           xFract="0.25149645"
                           y3="4.19784"
                           yFract="0.49737441"
                           z3="8.47048"
                           zFract="0.38120972"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00122"
                           xFract="0.00014455"
                           y3="4.20381"
                           yFract="0.49808175"
                           z3="6.3246"
                           zFract="0.28463546"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01281"
                           xFract="0.00151777"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="8.44502"
                           zFract="0.38006391"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="-0.16336"
                           xFract="-0.01935545"
                           y3="2.16815"
                           yFract="0.25688981"
                           z3="6.32584"
                           zFract="0.28469127"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.20417"
                           xFract="0.26115758"
                           y3="-0.15743"
                           yFract="-0.01865284"
                           z3="6.34363"
                           zFract="0.2854919"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01801896"
                           y3="0.00648"
                           yFract="0.00076777"
                           z3="4.34067"
                           zFract="0.19534968"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00847"
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                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12261"
                           xFract="0.25149408"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="8.41941"
                           zFract="0.37891134"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03421"
                           xFract="-0.00405332"
                           y3="2.09644"
                           yFract="0.24839336"
                           z3="4.2555"
                           zFract="0.19151665"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22189"
                           xFract="0.50022393"
                           y3="0.02676"
                           yFract="0.00317062"
                           z3="6.33629"
                           zFract="0.28516157"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14396"
                           xFract="0.2540237"
                           y3="6.30556"
                           yFract="0.74710427"
                           z3="6.3687"
                           zFract="0.28662016"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32157"
                           xFract="0.74900118"
                           y3="0.00794"
                           yFract="0.00094076"
                           z3="4.23333"
                           zFract="0.1905189"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.29565"
                           xFract="0.74593009"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="6.33418"
                           zFract="0.28506661"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02696"
                           xFract="0.00319431"
                           y3="6.33613"
                           yFract="0.7507263"
                           z3="8.39222"
                           zFract="0.37768767"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32335"
                           xFract="0.74921209"
                           y3="4.1975"
                           yFract="0.49733412"
                           z3="8.41494"
                           zFract="0.37871017"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21472"
                           xFract="0.49937441"
                           y3="4.15652"
                           yFract="0.49247867"
                           z3="6.34582"
                           zFract="0.28559046"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21566"
                           xFract="0.49948578"
                           y3="6.33865"
                           yFract="0.75102488"
                           z3="4.24884"
                           zFract="0.19121692"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21121"
                           xFract="0.49895853"
                           y3="6.3556"
                           yFract="0.75303318"
                           z3="8.37517"
                           zFract="0.37692034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11807"
                           xFract="0.25095616"
                           y3="0.01811"
                           yFract="0.00214573"
                           z3="4.22924"
                           zFract="0.19033483"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0019"
                           xFract="0.00022512"
                           y3="-0.00406"
                           yFract="-0.00048104"
                           z3="6.37838"
                           zFract="0.28705581"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21966"
                           xFract="0.49995972"
                           y3="2.13613"
                           yFract="0.25309597"
                           z3="4.16181"
                           zFract="0.18730018"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31141"
                           xFract="0.74779739"
                           y3="4.20738"
                           yFract="0.49850474"
                           z3="4.21287"
                           zFract="0.18959811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12364"
                           xFract="0.25161611"
                           y3="2.06724"
                           yFract="0.24493365"
                           z3="6.3117"
                           zFract="0.28405491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33641"
                           xFract="0.75075948"
                           y3="6.34341"
                           yFract="0.75158886"
                           z3="6.3237"
                           zFract="0.28459496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20916"
                           xFract="0.49871564"
                           y3="2.10476"
                           yFract="0.24937915"
                           z3="8.58902"
                           zFract="0.38654455"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01363"
                           xFract="0.00161493"
                           y3="6.34124"
                           yFract="0.75133175"
                           z3="4.24529"
                           zFract="0.19105716"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="4.21138"
                           yFract="0.49897867"
                           z3="4.22447"
                           zFract="0.19012016"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31276"
                           xFract="0.74795735"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="8.44013"
                           zFract="0.37984383"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12332"
                           xFract="0.2515782"
                           y3="4.19762"
                           yFract="0.49734834"
                           z3="8.47279"
                           zFract="0.38131368"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00321"
                           xFract="0.00038033"
                           y3="4.20286"
                           yFract="0.49796919"
                           z3="6.3258"
                           zFract="0.28468947"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01298"
                           xFract="0.00153791"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="8.44845"
                           zFract="0.38021827"/>
                     <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="-0.16951"
                           xFract="-0.02008412"
                           y3="2.17078"
                           yFract="0.25720142"
                           z3="6.32881"
                           zFract="0.28482493"/>
                     <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="2.20286"
                           xFract="0.26100237"
                           y3="-0.16032"
                           yFract="-0.01899526"
                           z3="6.34528"
                           zFract="0.28556616"/>
                     <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="-0.14616"
                           xFract="-0.01731754"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="4.34382"
                           zFract="0.19549145"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00807"
                           xFract="0.00095616"
                           y3="-0.00473"
                           yFract="-0.00056043"
                           z3="8.45572"
                           zFract="0.38054545"/>
                     <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="1.96678"
                           xFract="0.23303081"
                           y3="2.09929"
                           yFract="0.24873104"
                           z3="4.28633"
                           zFract="0.19290414"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11243"
                           xFract="0.25028791"
                           y3="2.07216"
                           yFract="0.24551659"
                           z3="8.33837"
                           zFract="0.37526418"/>
                     <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="4.32977"
                           xFract="0.51300592"
                           y3="2.08703"
                           yFract="0.24727844"
                           z3="6.18119"
                           zFract="0.27818137"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.73987678"
                           y3="0.1585"
                           yFract="0.01877962"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="O"
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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="0.51542299"
                           y3="0.00205"
                           yFract="0.00024289"
                           z3="4.21294"
                           zFract="0.18960126"/>
                     <atom elementType="O"
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                           xFract="0.49904621"
                           y3="0.00194"
                           yFract="0.00022986"
                           z3="8.4550"
                           zFract="0.38051305"/>
                     <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"
                           x3="6.42774"
                           xFract="0.76158057"
                           y3="1.96776"
                           yFract="0.23314692"
                           z3="4.34392"
                           zFract="0.19549595"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30955"
                           xFract="0.74757701"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="8.42012"
                           zFract="0.37894329"/>
                     <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="0.15549"
                           xFract="0.01842299"
                           y3="6.25064"
                           yFract="0.74059716"
                           z3="6.35951"
                           zFract="0.28620657"/>
                     <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="2.14946"
                           xFract="0.25467536"
                           y3="4.31679"
                           yFract="0.51146801"
                           z3="6.3541"
                           zFract="0.2859631"/>
                     <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="-0.01117"
                           xFract="-0.00132346"
                           y3="4.20794"
                           yFract="0.49857109"
                           z3="4.18421"
                           zFract="0.18830828"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.0008"
                           xFract="0.00009479"
                           y3="4.23298"
                           yFract="0.50153791"
                           z3="8.61049"
                           zFract="0.3875108"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.14592"
                           xFract="0.25425592"
                           y3="6.35264"
                           yFract="0.75268246"
                           z3="4.37912"
                           zFract="0.19708011"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.12138"
                           xFract="0.25134834"
                           y3="6.35812"
                           yFract="0.75333175"
                           z3="8.4140"
                           zFract="0.37866787"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.13493"
                           xFract="0.48992062"
                           y3="6.31244"
                           yFract="0.74791943"
                           z3="6.3359"
                           zFract="0.28514401"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.28453"
                           xFract="0.74461256"
                           y3="4.08342"
                           yFract="0.48381754"
                           z3="6.34679"
                           zFract="0.28563411"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.21848"
                           xFract="0.49981991"
                           y3="4.24911"
                           yFract="0.50344905"
                           z3="4.27436"
                           zFract="0.19236544"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.22459"
                           xFract="0.50054384"
                           y3="4.24415"
                           yFract="0.50286137"
                           z3="8.49083"
                           zFract="0.38212556"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.29748"
                           xFract="0.74614692"
                           y3="6.4647"
                           yFract="0.76595972"
                           z3="4.27923"
                           zFract="0.19258461"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.33933"
                           xFract="0.75110545"
                           y3="6.31693"
                           yFract="0.74845142"
                           z3="8.39158"
                           zFract="0.37765887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a71" order="S"/>
                     <bond atomRefs2="a1 a75" order="S"/>
                     <bond atomRefs2="a1 a78" order="S"/>
                     <bond atomRefs2="a1 a68" order="S"/>
                     <bond atomRefs2="a2 a41" order="S"/>
                     <bond atomRefs2="a2 a45" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a65" order="S"/>
                     <bond atomRefs2="a3 a68" order="S"/>
                     <bond atomRefs2="a3 a63" order="S"/>
                     <bond atomRefs2="a3 a65" order="S"/>
                     <bond atomRefs2="a3 a48" order="S"/>
                     <bond atomRefs2="a3 a75" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a57" order="S"/>
                     <bond atomRefs2="a5 a49" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a46" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a66" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a57" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a7 a62" order="S"/>
                     <bond atomRefs2="a7 a69" order="S"/>
                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a7 a70" order="S"/>
                     <bond atomRefs2="a8 a54" order="S"/>
                     <bond atomRefs2="a8 a59" order="S"/>
                     <bond atomRefs2="a8 a56" order="S"/>
                     <bond atomRefs2="a8 a53" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a9 a55" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a9 a48" order="S"/>
                     <bond atomRefs2="a10 a54" order="S"/>
                     <bond atomRefs2="a10 a60" order="S"/>
                     <bond atomRefs2="a10 a59" order="S"/>
                     <bond atomRefs2="a10 a52" order="S"/>
                     <bond atomRefs2="a10 a74" order="S"/>
                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a13 a55" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a80" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a79" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a41" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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">0.004 0.008 0.007 0.005 0.006 -0.001 -0.001 0.004 0.002 -0.002 0.000 0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.001 0.001 -0.001 0.003 -0.004 -0.003 -0.003 0.002 -0.004 0.002 -0.003 -0.003 0.001 0.006 0.005 -0.003 0.002 0.011 0.004 0.007 0.015 -0.001 0.001 0.011 0.004 0.001 0.005 0.005 0.005 0.002 0.005 0.003 0.003 0.001 0.007 0.007 0.008 0.001 0.008 0.007 0.002 0.003 -0.003 0.002 -0.001 0.009 -0.001 0.008 0.004 0.000 0.009 -0.002 0.002 0.009 0.003 0.003 -0.003 0.007 0.003 -0.001 0.005 0.002 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.004 0.006 0.007 0.011 0.003 -0.003 0.001 -0.002 0.002 0.001 -0.000 0.002 0.001 0.000 0.002 0.002 0.001 0.003 0.003 -0.002 0.003 -0.004 -0.003 -0.004 0.004 -0.001 0.002 -0.003 -0.002 0.002 0.007 0.005 -0.003 0.002 0.012 0.003 0.006 0.011 -0.001 0.001 0.158 0.046 0.029 0.119 0.050 -0.003 -0.028 0.058 0.033 0.018 0.037 0.146 0.115 0.087 0.021 0.093 0.069 0.052 0.078 -0.060 0.050 -0.003 0.171 0.005 0.089 0.020 0.002 0.127 0.009 0.015 0.170 0.058 0.055 -0.028 0.151 0.038 -0.021 0.050 0.022 0.016</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.422 1.418 1.462 1.373 1.373 1.348 -0.333 0.928 -1.222 -0.342 -0.000 0.001 0.001 0.000 0.002 0.002 0.000 0.001 0.001 -0.001 -0.119 0.454 0.577 0.454 -0.387 0.349 -0.343 0.111 0.095 -0.331 0.007 0.005 -0.003 -0.001 0.008 0.003 0.005 0.008 -0.001 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.430 1.433 1.476 1.388 1.382 1.344 -0.334 0.930 -1.218 -0.343 -0.000 0.003 0.003 0.000 0.002 0.002 0.001 0.006 0.006 -0.003 -0.112 0.446 0.571 0.447 -0.381 0.344 -0.340 0.105 0.090 -0.329 0.020 0.015 -0.010 0.003 0.030 0.011 0.018 0.034 -0.002 -0.001 0.169 0.050 0.030 0.124 0.055 0.002 -0.026 0.063 0.036 0.021 0.039 0.152 0.122 0.095 0.022 0.101 0.076 0.054 0.081 -0.063 0.052 -0.004 0.181 0.005 0.097 0.024 0.002 0.136 0.007 0.017 0.179 0.062 0.058 -0.030 0.158 0.041 -0.023 0.054 0.025 0.017</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.215</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.195</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.321</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.731</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.41121114</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.39634242</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.40377678</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6686</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1615669E-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="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.12261"
                        xFract="0.25149408"
                        y3="0.00431"
                        yFract="0.00051066"
                        z3="8.41941"
                        zFract="0.37891134"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-0.03421"
                        xFract="-0.00405332"
                        y3="2.09644"
                        yFract="0.24839336"
                        z3="4.2555"
                        zFract="0.19151665"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.22189"
                        xFract="0.50022393"
                        y3="0.02676"
                        yFract="0.00317062"
                        z3="6.33629"
                        zFract="0.28516157"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.14396"
                        xFract="0.2540237"
                        y3="6.30556"
                        yFract="0.74710427"
                        z3="6.3687"
                        zFract="0.28662016"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.32157"
                        xFract="0.74900118"
                        y3="0.00794"
                        yFract="0.00094076"
                        z3="4.23333"
                        zFract="0.1905189"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.29565"
                        xFract="0.74593009"
                        y3="2.10486"
                        yFract="0.249391"
                        z3="6.33418"
                        zFract="0.28506661"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.02696"
                        xFract="0.00319431"
                        y3="6.33613"
                        yFract="0.7507263"
                        z3="8.39222"
                        zFract="0.37768767"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.32335"
                        xFract="0.74921209"
                        y3="4.1975"
                        yFract="0.49733412"
                        z3="8.41494"
                        zFract="0.37871017"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.21472"
                        xFract="0.49937441"
                        y3="4.15652"
                        yFract="0.49247867"
                        z3="6.34582"
                        zFract="0.28559046"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.21566"
                        xFract="0.49948578"
                        y3="6.33865"
                        yFract="0.75102488"
                        z3="4.24884"
                        zFract="0.19121692"/>
                  <atom elementType="Mg"
                        id="a20"
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                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a77" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a68" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
