<?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="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        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="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a17"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
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                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
                  <bond atomRefs2="a39 a70" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
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                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a77" 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>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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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">
                  <scalar dataType="xsd:double">0.02</scalar>
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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 dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" 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 a77" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.01241"
                           xFract="0.00147038"
                           y3="2.11676"
                           yFract="0.25080095"
                           z3="4.21833"
                           zFract="0.18984383"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22064"
                           xFract="0.50007583"
                           y3="6.33174"
                           yFract="0.75020616"
                           z3="4.19417"
                           zFract="0.18875653"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33718"
                           xFract="0.75085071"
                           y3="6.34578"
                           yFract="0.75186967"
                           z3="6.34059"
                           zFract="0.28535509"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0015"
                           xFract="0.00017773"
                           y3="6.31627"
                           yFract="0.74837322"
                           z3="4.23028"
                           zFract="0.19038164"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11972"
                           xFract="0.25115166"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="4.25854"
                           zFract="0.19165347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3241"
                           xFract="0.74930095"
                           y3="2.09367"
                           yFract="0.24806517"
                           z3="6.36899"
                           zFract="0.28663321"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00636"
                           xFract="0.00075355"
                           y3="4.2218"
                           yFract="0.50021327"
                           z3="6.31762"
                           zFract="0.28432133"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00258"
                           xFract="-0.00030569"
                           y3="6.35664"
                           yFract="0.7531564"
                           z3="8.41464"
                           zFract="0.37869667"/>
                     <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="0.00766"
                           xFract="0.00090758"
                           y3="2.08308"
                           yFract="0.24681043"
                           z3="8.40519"
                           zFract="0.37827138"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2178"
                           xFract="0.49973934"
                           y3="0.02344"
                           yFract="0.00277725"
                           z3="6.33017"
                           zFract="0.28488614"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10553"
                           xFract="0.24947038"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="6.30546"
                           zFract="0.28377408"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11682"
                           xFract="0.25080806"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="6.35925"
                           zFract="0.28619487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12037"
                           xFract="0.25122867"
                           y3="0.01575"
                           yFract="0.00186611"
                           z3="8.51595"
                           zFract="0.38325608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32003"
                           xFract="0.74881872"
                           y3="0.01055"
                           yFract="0.00125"
                           z3="8.53205"
                           zFract="0.38398065"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20903"
                           xFract="0.49870024"
                           y3="2.10386"
                           yFract="0.24927251"
                           z3="4.20805"
                           zFract="0.18938119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21595"
                           xFract="0.49952014"
                           y3="2.08511"
                           yFract="0.24705095"
                           z3="8.53289"
                           zFract="0.38401845"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21289"
                           xFract="0.49915758"
                           y3="4.20526"
                           yFract="0.49825355"
                           z3="6.3295"
                           zFract="0.28485599"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="4.22303"
                           yFract="0.500359"
                           z3="4.19332"
                           zFract="0.18871827"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="4.20253"
                           yFract="0.49793009"
                           z3="8.45266"
                           zFract="0.38040774"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32495"
                           xFract="0.74940166"
                           y3="-0.0029"
                           yFract="-0.0003436"
                           z3="4.22092"
                           zFract="0.1899604"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1142"
                           xFract="0.25049763"
                           y3="4.21411"
                           yFract="0.49930213"
                           z3="4.21555"
                           zFract="0.18971872"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00785"
                           xFract="0.00093009"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="6.34312"
                           zFract="0.28546895"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21643"
                           xFract="0.49957701"
                           y3="6.35634"
                           yFract="0.75312085"
                           z3="8.47325"
                           zFract="0.38133438"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31869"
                           xFract="0.74865995"
                           y3="4.20676"
                           yFract="0.49843128"
                           z3="8.45298"
                           zFract="0.38042214"/>
                     <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="-0.05747"
                           xFract="-0.00680924"
                           y3="2.16301"
                           yFract="0.25628081"
                           z3="6.31129"
                           zFract="0.28403645"/>
                     <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="2.14782"
                           xFract="0.25448104"
                           y3="-0.04451"
                           yFract="-0.0052737"
                           z3="6.21121"
                           zFract="0.2795324"/>
                     <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="0.04128"
                           xFract="0.004891"
                           y3="0.00449"
                           yFract="0.00053199"
                           z3="4.2261"
                           zFract="0.19019352"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00238"
                           xFract="-0.00028199"
                           y3="0.00033"
                           yFract="0.0000391"
                           z3="8.48439"
                           zFract="0.38183573"/>
                     <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="2.0660"
                           xFract="0.24478673"
                           y3="2.07024"
                           yFract="0.2452891"
                           z3="4.18372"
                           zFract="0.18828623"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08674"
                           xFract="0.24724408"
                           y3="2.10237"
                           yFract="0.24909597"
                           z3="8.46816"
                           zFract="0.38110531"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50675237"
                           y3="2.07864"
                           yFract="0.24628436"
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                           zFract="0.27970612"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7457263"
                           y3="0.00482"
                           yFract="0.00057109"
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                           zFract="0.28053915"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.24968365"
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                           xFract="0.75235071"
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                           yFract="0.2495628"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00183294"
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                           yFract="0.74399408"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.06383"
                           xFract="0.24452962"
                           y3="4.26521"
                           yFract="0.50535664"
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                           zFract="0.28435149"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00047275"
                           y3="4.21168"
                           yFract="0.49901422"
                           z3="4.28291"
                           zFract="0.19275023"/>
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                           yFract="0.50017299"
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                           xFract="0.2500"
                           y3="6.3300"
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                           z3="0.0000"
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                           xFract="0.25022867"
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                           xFract="0.24750711"
                           y3="6.3250"
                           yFract="0.74940758"
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                           zFract="0.38040324"/>
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
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                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.00891"
                           xFract="0.00105569"
                           y3="2.11426"
                           yFract="0.25050474"
                           z3="4.21647"
                           zFract="0.18976013"/>
                     <atom elementType="Ni"
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                           x3="4.21669"
                           xFract="0.49960782"
                           y3="6.34006"
                           yFract="0.75119194"
                           z3="4.1931"
                           zFract="0.18870837"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32781"
                           xFract="0.74974052"
                           y3="6.34772"
                           yFract="0.75209953"
                           z3="6.34546"
                           zFract="0.28557426"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00092"
                           xFract="0.000109"
                           y3="6.31631"
                           yFract="0.74837796"
                           z3="4.23068"
                           zFract="0.19039964"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12271"
                           xFract="0.25150592"
                           y3="-0.00777"
                           yFract="-0.00092062"
                           z3="4.22378"
                           zFract="0.19008911"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32439"
                           xFract="0.74933531"
                           y3="2.09298"
                           yFract="0.24798341"
                           z3="6.35928"
                           zFract="0.28619622"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00119"
                           xFract="0.000141"
                           y3="4.22232"
                           yFract="0.50027488"
                           z3="6.3363"
                           zFract="0.28516202"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.0018"
                           xFract="-0.00021327"
                           y3="6.35057"
                           yFract="0.7524372"
                           z3="8.41248"
                           zFract="0.37859946"/>
                     <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="0.00889"
                           xFract="0.00105332"
                           y3="2.08847"
                           yFract="0.24744905"
                           z3="8.39877"
                           zFract="0.37798245"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22165"
                           xFract="0.5001955"
                           y3="0.02165"
                           yFract="0.00256517"
                           z3="6.32512"
                           zFract="0.28465887"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11282"
                           xFract="0.25033412"
                           y3="6.33945"
                           yFract="0.75111967"
                           z3="6.30605"
                           zFract="0.28380063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1216"
                           xFract="0.25137441"
                           y3="2.09902"
                           yFract="0.24869905"
                           z3="6.36542"
                           zFract="0.28647255"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12138"
                           xFract="0.25134834"
                           y3="0.0148"
                           yFract="0.00175355"
                           z3="8.53661"
                           zFract="0.38418587"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3186"
                           xFract="0.74864929"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="8.55433"
                           zFract="0.38498335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21012"
                           xFract="0.49882938"
                           y3="2.09998"
                           yFract="0.2488128"
                           z3="4.18537"
                           zFract="0.18836049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="2.07903"
                           yFract="0.24633057"
                           z3="8.56012"
                           zFract="0.38524392"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21452"
                           xFract="0.49935071"
                           y3="4.20335"
                           yFract="0.49802725"
                           z3="6.33976"
                           zFract="0.28531773"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32317"
                           xFract="0.74919076"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="4.19186"
                           zFract="0.18865257"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11441"
                           xFract="0.25052251"
                           y3="4.20282"
                           yFract="0.49796445"
                           z3="8.45774"
                           zFract="0.38063636"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32466"
                           xFract="0.7493673"
                           y3="-0.00004"
                           yFract="-0.00000474"
                           z3="4.20278"
                           zFract="0.18914401"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11676"
                           xFract="0.25080095"
                           y3="4.20965"
                           yFract="0.4987737"
                           z3="4.21488"
                           zFract="0.18968857"/>
                     <atom elementType="Zn"
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                     <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 a72" order="S"/>
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00586"
                           xFract="0.00069431"
                           y3="2.11207"
                           yFract="0.25024526"
                           z3="4.21485"
                           zFract="0.18968722"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="6.34734"
                           yFract="0.7520545"
                           z3="4.19217"
                           zFract="0.18866652"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31962"
                           xFract="0.74877014"
                           y3="6.34942"
                           yFract="0.75230095"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="6.31634"
                           yFract="0.74838152"
                           z3="4.23104"
                           zFract="0.19041584"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12531"
                           xFract="0.25181398"
                           y3="-0.01506"
                           yFract="-0.00178436"
                           z3="4.19338"
                           zFract="0.18872097"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32464"
                           xFract="0.74936493"
                           y3="2.09237"
                           yFract="0.24791114"
                           z3="6.35079"
                           zFract="0.28581413"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00333"
                           xFract="-0.00039455"
                           y3="4.22277"
                           yFract="0.5003282"
                           z3="6.35263"
                           zFract="0.28589694"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="6.34527"
                           yFract="0.75180924"
                           z3="8.4106"
                           zFract="0.37851485"/>
                     <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="0.00996"
                           xFract="0.00118009"
                           y3="2.09319"
                           yFract="0.24800829"
                           z3="8.39316"
                           zFract="0.37772997"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22502"
                           xFract="0.50059479"
                           y3="0.02008"
                           yFract="0.00237915"
                           z3="6.32071"
                           zFract="0.2844604"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11919"
                           xFract="0.25108886"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="6.30657"
                           zFract="0.28382403"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12577"
                           xFract="0.25186848"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="6.37081"
                           zFract="0.28671512"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12227"
                           xFract="0.25145379"
                           y3="0.01397"
                           yFract="0.00165521"
                           z3="8.55467"
                           zFract="0.38499865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31734"
                           xFract="0.7485"
                           y3="0.0126"
                           yFract="0.00149289"
                           z3="8.57383"
                           zFract="0.38586094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21107"
                           xFract="0.49894194"
                           y3="2.09658"
                           yFract="0.24840995"
                           z3="4.16554"
                           zFract="0.18746805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21163"
                           xFract="0.49900829"
                           y3="2.07371"
                           yFract="0.24570024"
                           z3="8.58393"
                           zFract="0.38631548"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21595"
                           xFract="0.49952014"
                           y3="4.20169"
                           yFract="0.49783057"
                           z3="6.34874"
                           zFract="0.28572187"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3209"
                           xFract="0.7489218"
                           y3="4.21685"
                           yFract="0.49962678"
                           z3="4.19059"
                           zFract="0.18859541"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10834"
                           xFract="0.24980332"
                           y3="4.20308"
                           yFract="0.49799526"
                           z3="8.46219"
                           zFract="0.38083663"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32441"
                           xFract="0.74933768"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="4.18692"
                           zFract="0.18843024"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1190"
                           xFract="0.25106635"
                           y3="4.20576"
                           yFract="0.4983128"
                           z3="4.21429"
                           zFract="0.18966202"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00287"
                           xFract="0.00034005"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="6.35482"
                           zFract="0.2859955"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20687"
                           xFract="0.49844431"
                           y3="6.36392"
                           yFract="0.75401896"
                           z3="8.4704"
                           zFract="0.38120612"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33182"
                           xFract="0.75021564"
                           y3="4.20697"
                           yFract="0.49845616"
                           z3="8.45702"
                           zFract="0.38060396"/>
                     <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="-0.08926"
                           xFract="-0.01057583"
                           y3="2.14677"
                           yFract="0.25435664"
                           z3="6.32042"
                           zFract="0.28444734"/>
                     <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="2.13196"
                           xFract="0.2526019"
                           y3="-0.03867"
                           yFract="-0.00458175"
                           z3="6.2000"
                           zFract="0.2790279"/>
                     <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="0.06769"
                           xFract="0.00802014"
                           y3="0.0016"
                           yFract="0.00018957"
                           z3="4.24406"
                           zFract="0.1910018"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00067"
                           xFract="-0.00007938"
                           y3="0.00315"
                           yFract="0.00037322"
                           z3="8.48481"
                           zFract="0.38185464"/>
                     <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="2.04124"
                           xFract="0.24185308"
                           y3="2.06898"
                           yFract="0.24513981"
                           z3="4.1847"
                           zFract="0.18833033"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09135"
                           xFract="0.24779028"
                           y3="2.09177"
                           yFract="0.24784005"
                           z3="8.48587"
                           zFract="0.38190234"/>
                     <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="4.30815"
                           xFract="0.51044431"
                           y3="2.09379"
                           yFract="0.24807938"
                           z3="6.17598"
                           zFract="0.27794689"/>
                     <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="6.30964"
                           xFract="0.74758768"
                           y3="0.00705"
                           yFract="0.00083531"
                           z3="6.2301"
                           zFract="0.28038254"/>
                     <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"
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.01324"
                           xFract="0.00156872"
                           y3="2.10989"
                           yFract="0.24998697"
                           z3="4.22082"
                           zFract="0.1899559"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2103"
                           xFract="0.49885071"
                           y3="6.32645"
                           yFract="0.74957938"
                           z3="4.18796"
                           zFract="0.18847705"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="6.35333"
                           yFract="0.75276422"
                           z3="6.34726"
                           zFract="0.28565527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00345"
                           xFract="-0.00040877"
                           y3="6.31463"
                           yFract="0.74817891"
                           z3="4.23736"
                           zFract="0.19070027"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11258"
                           xFract="0.25030569"
                           y3="-0.02019"
                           yFract="-0.00239218"
                           z3="4.19965"
                           zFract="0.18900315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31829"
                           xFract="0.74861256"
                           y3="2.09006"
                           yFract="0.24763744"
                           z3="6.33778"
                           zFract="0.28522862"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="4.22611"
                           yFract="0.50072393"
                           z3="6.35422"
                           zFract="0.2859685"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00161"
                           xFract="-0.00019076"
                           y3="6.35039"
                           yFract="0.75241588"
                           z3="8.40568"
                           zFract="0.37829343"/>
                     <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="0.00644"
                           xFract="0.00076303"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="8.39554"
                           zFract="0.37783708"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22513"
                           xFract="0.50060782"
                           y3="0.02868"
                           yFract="0.0033981"
                           z3="6.31026"
                           zFract="0.2839901"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12133"
                           xFract="0.25134242"
                           y3="6.34843"
                           yFract="0.75218365"
                           z3="6.29808"
                           zFract="0.28344194"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13805"
                           xFract="0.25332346"
                           y3="2.09139"
                           yFract="0.24779502"
                           z3="6.37103"
                           zFract="0.28672502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="0.01116"
                           yFract="0.00132227"
                           z3="8.57183"
                           zFract="0.38577093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32175"
                           xFract="0.74902251"
                           y3="0.0134"
                           yFract="0.00158768"
                           z3="8.59304"
                           zFract="0.38672547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20981"
                           xFract="0.49879265"
                           y3="2.10107"
                           yFract="0.24894194"
                           z3="4.14881"
                           zFract="0.18671512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21047"
                           xFract="0.49887085"
                           y3="2.07452"
                           yFract="0.24579621"
                           z3="8.61186"
                           zFract="0.38757246"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21962"
                           xFract="0.49995498"
                           y3="4.18981"
                           yFract="0.49642299"
                           z3="6.36488"
                           zFract="0.28644824"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31759"
                           xFract="0.74852962"
                           y3="4.22059"
                           yFract="0.50006991"
                           z3="4.19549"
                           zFract="0.18881593"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11069"
                           xFract="0.25008175"
                           y3="4.20385"
                           yFract="0.49808649"
                           z3="8.46695"
                           zFract="0.38105086"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="-0.00296"
                           yFract="-0.00035071"
                           z3="4.18531"
                           zFract="0.18835779"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1203"
                           xFract="0.25122038"
                           y3="4.19585"
                           yFract="0.49713863"
                           z3="4.21712"
                           zFract="0.18978938"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00391"
                           xFract="0.00046327"
                           y3="0.00736"
                           yFract="0.00087204"
                           z3="6.36405"
                           zFract="0.28641089"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20255"
                           xFract="0.49793246"
                           y3="6.36255"
                           yFract="0.75385664"
                           z3="8.46811"
                           zFract="0.38110306"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32604"
                           xFract="0.74953081"
                           y3="4.20455"
                           yFract="0.49816943"
                           z3="8.45898"
                           zFract="0.38069217"/>
                     <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="-0.10921"
                           xFract="-0.01293957"
                           y3="2.13815"
                           yFract="0.25333531"
                           z3="6.33258"
                           zFract="0.2849946"/>
                     <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="2.13736"
                           xFract="0.25324171"
                           y3="-0.01694"
                           yFract="-0.00200711"
                           z3="6.17045"
                           zFract="0.27769802"/>
                     <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="0.07509"
                           xFract="0.00889692"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="4.23523"
                           zFract="0.19060441"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="0.00033"
                           yFract="0.0000391"
                           z3="8.49232"
                           zFract="0.38219262"/>
                     <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="2.03199"
                           xFract="0.24075711"
                           y3="2.07237"
                           yFract="0.24554147"
                           z3="4.18557"
                           zFract="0.18836949"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="2.09434"
                           yFract="0.24814455"
                           z3="8.50201"
                           zFract="0.38262871"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a52"
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                           xFract="0.51294313"
                           y3="2.09741"
                           yFract="0.24850829"
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                           zFract="0.27633618"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74792773"
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                           yFract="0.00137204"
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                           zFract="0.27978713"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4990"
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                           xFract="0.5000"
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                           yFract="0.49856872"
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                     <bond atomRefs2="a32 a79" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.01472"
                           xFract="0.00174408"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="4.22586"
                           zFract="0.19018272"/>
                     <atom elementType="Ni"
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                           x3="4.21079"
                           xFract="0.49890877"
                           y3="6.34932"
                           yFract="0.7522891"
                           z3="4.18736"
                           zFract="0.18845005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3202"
                           xFract="0.74883886"
                           y3="6.35893"
                           yFract="0.75342773"
                           z3="6.34941"
                           zFract="0.28575203"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00622"
                           xFract="-0.00073697"
                           y3="6.31065"
                           yFract="0.74770735"
                           z3="4.23924"
                           zFract="0.19078488"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11478"
                           xFract="0.25056635"
                           y3="-0.02158"
                           yFract="-0.00255687"
                           z3="4.19717"
                           zFract="0.18889154"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31732"
                           xFract="0.74849763"
                           y3="2.08709"
                           yFract="0.24728555"
                           z3="6.33303"
                           zFract="0.28501485"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="4.2235"
                           yFract="0.50041469"
                           z3="6.35699"
                           zFract="0.28609316"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00438"
                           xFract="-0.00051896"
                           y3="6.35282"
                           yFract="0.75270379"
                           z3="8.40842"
                           zFract="0.37841674"/>
                     <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="0.00365"
                           xFract="0.00043246"
                           y3="2.08629"
                           yFract="0.24719076"
                           z3="8.40308"
                           zFract="0.37817642"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22932"
                           xFract="0.50110427"
                           y3="0.03419"
                           yFract="0.00405095"
                           z3="6.30435"
                           zFract="0.28372412"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12235"
                           xFract="0.25146327"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="6.29197"
                           zFract="0.28316697"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.14686"
                           xFract="0.2543673"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="6.37616"
                           zFract="0.2869559"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11233"
                           xFract="0.25027607"
                           y3="0.01128"
                           yFract="0.00133649"
                           z3="8.58136"
                           zFract="0.38619982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32015"
                           xFract="0.74883294"
                           y3="0.01229"
                           yFract="0.00145616"
                           z3="8.59931"
                           zFract="0.38700765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21066"
                           xFract="0.49889336"
                           y3="2.10552"
                           yFract="0.24946919"
                           z3="4.14039"
                           zFract="0.18633618"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20905"
                           xFract="0.49870261"
                           y3="2.07498"
                           yFract="0.24585071"
                           z3="8.62573"
                           zFract="0.38819667"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22045"
                           xFract="0.50005332"
                           y3="4.18198"
                           yFract="0.49549526"
                           z3="6.37349"
                           zFract="0.28683573"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31844"
                           xFract="0.74863033"
                           y3="4.22206"
                           yFract="0.50024408"
                           z3="4.20047"
                           zFract="0.18904005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11216"
                           xFract="0.25025592"
                           y3="4.20395"
                           yFract="0.49809834"
                           z3="8.47212"
                           zFract="0.38128353"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33561"
                           xFract="0.75066469"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="4.18709"
                           zFract="0.18843789"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12021"
                           xFract="0.25120972"
                           y3="4.18886"
                           yFract="0.49631043"
                           z3="4.22186"
                           zFract="0.1900027"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00329"
                           xFract="0.00038981"
                           y3="0.00962"
                           yFract="0.00113981"
                           z3="6.36725"
                           zFract="0.28655491"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20296"
                           xFract="0.49798104"
                           y3="6.36346"
                           yFract="0.75396445"
                           z3="8.46686"
                           zFract="0.3810468"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32234"
                           xFract="0.74909242"
                           y3="4.20344"
                           yFract="0.49803791"
                           z3="8.46307"
                           zFract="0.38087624"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a16 a56" order="S"/>
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                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a68" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
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                     <bond atomRefs2="a21 a64" order="S"/>
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                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.01396"
                           xFract="0.00165403"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="4.22648"
                           zFract="0.19021062"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2131"
                           xFract="0.49918246"
                           y3="6.34137"
                           yFract="0.75134716"
                           z3="4.19066"
                           zFract="0.18859856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31894"
                           xFract="0.74868957"
                           y3="6.36098"
                           yFract="0.75367062"
                           z3="6.35394"
                           zFract="0.2859559"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00659"
                           xFract="-0.00078081"
                           y3="6.30666"
                           yFract="0.7472346"
                           z3="4.23948"
                           zFract="0.19079568"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12006"
                           xFract="0.25119194"
                           y3="-0.01955"
                           yFract="-0.00231635"
                           z3="4.18713"
                           zFract="0.18843969"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31739"
                           xFract="0.74850592"
                           y3="2.08727"
                           yFract="0.24730687"
                           z3="6.3329"
                           zFract="0.285009"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="4.21937"
                           yFract="0.49992536"
                           z3="6.36614"
                           zFract="0.28650495"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00616"
                           xFract="-0.00072986"
                           y3="6.35169"
                           yFract="0.75256991"
                           z3="8.41504"
                           zFract="0.37871467"/>
                     <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="0.00191"
                           xFract="0.0002263"
                           y3="2.08748"
                           yFract="0.24733175"
                           z3="8.4114"
                           zFract="0.37855086"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23307"
                           xFract="0.50154858"
                           y3="0.03682"
                           yFract="0.00436256"
                           z3="6.30648"
                           zFract="0.28381998"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12236"
                           xFract="0.25146445"
                           y3="6.35122"
                           yFract="0.75251422"
                           z3="6.29306"
                           zFract="0.28321602"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.15253"
                           xFract="0.2550391"
                           y3="2.08779"
                           yFract="0.24736848"
                           z3="6.38472"
                           zFract="0.28734113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11455"
                           xFract="0.2505391"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="8.58628"
                           zFract="0.38642124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31471"
                           xFract="0.74818839"
                           y3="0.01159"
                           yFract="0.00137322"
                           z3="8.59958"
                           zFract="0.3870198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2139"
                           xFract="0.49927725"
                           y3="2.11027"
                           yFract="0.25003199"
                           z3="4.13326"
                           zFract="0.1860153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20761"
                           xFract="0.49853199"
                           y3="2.07414"
                           yFract="0.24575118"
                           z3="8.63099"
                           zFract="0.38843339"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="4.18032"
                           yFract="0.49529858"
                           z3="6.37271"
                           zFract="0.28680063"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31769"
                           xFract="0.74854147"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="8.47856"
                           zFract="0.38157336"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33833"
                           xFract="0.75098697"
                           y3="-0.00583"
                           yFract="-0.00069076"
                           z3="4.1837"
                           zFract="0.18828533"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12298"
                           xFract="0.25153791"
                           y3="4.18667"
                           yFract="0.49605095"
                           z3="4.22617"
                           zFract="0.19019667"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00376"
                           xFract="0.0004455"
                           y3="0.01295"
                           yFract="0.00153436"
                           z3="6.36636"
                           zFract="0.28651485"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20357"
                           xFract="0.49805332"
                           y3="6.3666"
                           yFract="0.75433649"
                           z3="8.46556"
                           zFract="0.3809883"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32271"
                           xFract="0.74913626"
                           y3="4.20318"
                           yFract="0.49800711"
                           z3="8.46797"
                           zFract="0.38109676"/>
                     <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="-0.12673"
                           xFract="-0.0150154"
                           y3="2.13507"
                           yFract="0.25297038"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <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="2.1477"
                           xFract="0.25446682"
                           y3="0.01415"
                           yFract="0.00167654"
                           z3="6.15791"
                           zFract="0.27713366"/>
                     <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="0.0725"
                           xFract="0.00859005"
                           y3="0.00066"
                           yFract="0.0000782"
                           z3="4.22662"
                           zFract="0.19021692"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01203"
                           xFract="0.00142536"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="8.50999"
                           zFract="0.38298785"/>
                     <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="2.03932"
                           xFract="0.24162559"
                           y3="2.07772"
                           yFract="0.24617536"
                           z3="4.17492"
                           zFract="0.18789019"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10971"
                           xFract="0.24996564"
                           y3="2.09633"
                           yFract="0.24838033"
                           z3="8.52373"
                           zFract="0.38360621"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51461374"
                           y3="2.09261"
                           yFract="0.24793957"
                           z3="6.10746"
                           zFract="0.27486319"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74739455"
                           y3="0.01849"
                           yFract="0.00219076"
                           z3="6.20743"
                           zFract="0.27936229"/>
                     <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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                           x3="4.16332"
                           xFract="0.49328436"
                           y3="-0.14932"
                           yFract="-0.01769194"
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                           zFract="0.18775113"/>
                     <atom elementType="O"
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                           x3="4.19818"
                           xFract="0.49741469"
                           y3="0.0232"
                           yFract="0.00274882"
                           z3="8.44585"
                           zFract="0.38010126"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.42529"
                           xFract="0.76129028"
                           y3="2.11599"
                           yFract="0.25070972"
                           z3="4.19778"
                           zFract="0.18891899"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30386"
                           xFract="0.74690284"
                           y3="2.05733"
                           yFract="0.24375948"
                           z3="8.4297"
                           zFract="0.37937444"/>
                     <atom elementType="O"
                           id="a61"
                           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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                     <bond atomRefs2="a36 a69" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.25037085"
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                           y3="6.33949"
                           yFract="0.75112441"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           y3="6.36147"
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                           yFract="0.7525391"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.37863996"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           y3="6.3300"
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                           xFract="0.50165521"
                           y3="0.03745"
                           yFract="0.0044372"
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                           zFract="0.28384248"/>
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                           y3="6.35093"
                           yFract="0.75247986"
                           z3="6.29332"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="2.08758"
                           yFract="0.2473436"
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                           zFract="0.28743339"/>
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                           xFract="0.0000"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.5000"
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                           yFract="0.25016706"
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" 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="0.01767"
                           xFract="0.0020936"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="4.22518"
                           zFract="0.19015212"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21449"
                           xFract="0.49934716"
                           y3="6.34289"
                           yFract="0.75152725"
                           z3="4.19465"
                           zFract="0.18877813"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3212"
                           xFract="0.74895735"
                           y3="6.3617"
                           yFract="0.75375592"
                           z3="6.35621"
                           zFract="0.28605806"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00516"
                           xFract="-0.00061137"
                           y3="6.30345"
                           yFract="0.74685427"
                           z3="4.24234"
                           zFract="0.19092439"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="-0.01559"
                           yFract="-0.00184716"
                           z3="4.19069"
                           zFract="0.18859991"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="2.08794"
                           yFract="0.24738626"
                           z3="6.33558"
                           zFract="0.28512961"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0023"
                           xFract="-0.00027251"
                           y3="4.21654"
                           yFract="0.49959005"
                           z3="6.37314"
                           zFract="0.28681998"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00665"
                           xFract="-0.00078791"
                           y3="6.35374"
                           yFract="0.7528128"
                           z3="8.42105"
                           zFract="0.37898515"/>
                     <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="0.00006"
                           xFract="0.00000711"
                           y3="2.08704"
                           yFract="0.24727962"
                           z3="8.42009"
                           zFract="0.37894194"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23329"
                           xFract="0.50157464"
                           y3="0.03899"
                           yFract="0.00461967"
                           z3="6.3084"
                           zFract="0.28390639"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12005"
                           xFract="0.25119076"
                           y3="6.35174"
                           yFract="0.75257583"
                           z3="6.29902"
                           zFract="0.28348425"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.15757"
                           xFract="0.25563626"
                           y3="2.08521"
                           yFract="0.2470628"
                           z3="6.39398"
                           zFract="0.28775788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11447"
                           xFract="0.25052962"
                           y3="0.0146"
                           yFract="0.00172986"
                           z3="8.58941"
                           zFract="0.38656211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31049"
                           xFract="0.74768839"
                           y3="0.01303"
                           yFract="0.00154384"
                           z3="8.59858"
                           zFract="0.3869748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21798"
                           xFract="0.49976066"
                           y3="2.11275"
                           yFract="0.25032583"
                           z3="4.12945"
                           zFract="0.18584383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20617"
                           xFract="0.49836137"
                           y3="2.07547"
                           yFract="0.24590877"
                           z3="8.63411"
                           zFract="0.38857381"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22235"
                           xFract="0.50027844"
                           y3="4.17941"
                           yFract="0.49519076"
                           z3="6.37259"
                           zFract="0.28679523"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3192"
                           xFract="0.74872038"
                           y3="4.22066"
                           yFract="0.5000782"
                           z3="4.20749"
                           zFract="0.18935599"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10934"
                           xFract="0.2499218"
                           y3="4.20725"
                           yFract="0.49848934"
                           z3="8.4872"
                           zFract="0.3819622"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33957"
                           xFract="0.75113389"
                           y3="-0.00473"
                           yFract="-0.00056043"
                           z3="4.18086"
                           zFract="0.18815752"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12326"
                           xFract="0.25157109"
                           y3="4.1851"
                           yFract="0.49586493"
                           z3="4.22933"
                           zFract="0.19033888"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00653"
                           xFract="0.0007737"
                           y3="0.01499"
                           yFract="0.00177607"
                           z3="6.36587"
                           zFract="0.2864928"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20302"
                           xFract="0.49798815"
                           y3="6.36865"
                           yFract="0.75457938"
                           z3="8.46389"
                           zFract="0.38091314"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32099"
                           xFract="0.74893246"
                           y3="4.20231"
                           yFract="0.49790403"
                           z3="8.47419"
                           zFract="0.38137669"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="-0.12933"
                           xFract="-0.01532346"
                           y3="2.13529"
                           yFract="0.25299645"
                           z3="6.34853"
                           zFract="0.28571242"/>
                     <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"/>
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                           id="a44"
                           x3="2.14681"
                           xFract="0.25436137"
                           y3="0.02741"
                           yFract="0.00324763"
                           z3="6.15826"
                           zFract="0.27714941"/>
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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="0.00878081"
                           y3="0.0010"
                           yFract="0.00011848"
                           z3="4.22727"
                           zFract="0.19024617"/>
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                           xFract="0.00172512"
                           y3="0.00561"
                           yFract="0.00066469"
                           z3="8.51671"
                           zFract="0.38329028"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.24630095"
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                     <bond atomRefs2="a30 a77" order="S"/>
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.02035"
                           xFract="0.00241114"
                           y3="2.1142"
                           yFract="0.25049763"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Ni"
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                           x3="4.21506"
                           xFract="0.49941469"
                           y3="6.34524"
                           yFract="0.75180569"
                           z3="4.19687"
                           zFract="0.18887804"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32297"
                           xFract="0.74916706"
                           y3="6.36185"
                           yFract="0.7537737"
                           z3="6.35703"
                           zFract="0.28609496"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="6.30189"
                           yFract="0.74666943"
                           z3="4.24427"
                           zFract="0.19101125"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12181"
                           xFract="0.25139929"
                           y3="-0.01318"
                           yFract="-0.00156161"
                           z3="4.19481"
                           zFract="0.18878533"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31434"
                           xFract="0.74814455"
                           y3="2.08838"
                           yFract="0.24743839"
                           z3="6.33746"
                           zFract="0.28521422"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00398"
                           xFract="-0.00047156"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="6.37647"
                           zFract="0.28696985"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00669"
                           xFract="-0.00079265"
                           y3="6.35534"
                           yFract="0.75300237"
                           z3="8.42411"
                           zFract="0.37912286"/>
                     <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="-0.00094"
                           xFract="-0.00011137"
                           y3="2.08654"
                           yFract="0.24722038"
                           z3="8.42473"
                           zFract="0.37915077"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23283"
                           xFract="0.50152014"
                           y3="0.04006"
                           yFract="0.00474645"
                           z3="6.30938"
                           zFract="0.2839505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11846"
                           xFract="0.25100237"
                           y3="6.35231"
                           yFract="0.75264336"
                           z3="6.30297"
                           zFract="0.28366202"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.16011"
                           xFract="0.2559372"
                           y3="2.08357"
                           yFract="0.24686848"
                           z3="6.39897"
                           zFract="0.28798245"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11405"
                           xFract="0.25047986"
                           y3="0.01585"
                           yFract="0.00187796"
                           z3="8.59075"
                           zFract="0.38662241"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30847"
                           xFract="0.74744905"
                           y3="0.01414"
                           yFract="0.00167536"
                           z3="8.59784"
                           zFract="0.38694149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22027"
                           xFract="0.50003199"
                           y3="2.11368"
                           yFract="0.25043602"
                           z3="4.1280"
                           zFract="0.18577858"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20541"
                           xFract="0.49827133"
                           y3="2.07653"
                           yFract="0.24603436"
                           z3="8.63539"
                           zFract="0.38863141"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22337"
                           xFract="0.50039929"
                           y3="4.17906"
                           yFract="0.49514929"
                           z3="6.37263"
                           zFract="0.28679703"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32036"
                           xFract="0.74885782"
                           y3="4.21996"
                           yFract="0.49999526"
                           z3="4.20887"
                           zFract="0.18941809"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10896"
                           xFract="0.24987678"
                           y3="4.20817"
                           yFract="0.49859834"
                           z3="8.49212"
                           zFract="0.38218362"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33997"
                           xFract="0.75118128"
                           y3="-0.00411"
                           yFract="-0.00048697"
                           z3="4.17945"
                           zFract="0.18809406"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1230"
                           xFract="0.25154028"
                           y3="4.18437"
                           yFract="0.49577844"
                           z3="4.23079"
                           zFract="0.19040459"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00838"
                           xFract="0.00099289"
                           y3="0.01584"
                           yFract="0.00187678"
                           z3="6.36567"
                           zFract="0.2864838"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20254"
                           xFract="0.49793128"
                           y3="6.36956"
                           yFract="0.7546872"
                           z3="8.46295"
                           zFract="0.38087084"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31974"
                           xFract="0.74878436"
                           y3="4.20175"
                           yFract="0.49783768"
                           z3="8.47767"
                           zFract="0.3815333"/>
                     <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="-0.13024"
                           xFract="-0.01543128"
                           y3="2.13553"
                           yFract="0.25302488"
                           z3="6.35168"
                           zFract="0.28585419"/>
                     <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="2.1457"
                           xFract="0.25422986"
                           y3="0.03445"
                           yFract="0.00408175"
                           z3="6.15839"
                           zFract="0.27715527"/>
                     <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="0.07545"
                           xFract="0.00893957"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="4.22793"
                           zFract="0.19027588"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01576"
                           xFract="0.0018673"
                           y3="0.00739"
                           yFract="0.00087559"
                           z3="8.52007"
                           zFract="0.38344149"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02414"
                           xFract="0.00286019"
                           y3="2.11436"
                           yFract="0.25051659"
                           z3="4.22668"
                           zFract="0.19021962"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="6.33705"
                           yFract="0.75083531"
                           z3="4.19744"
                           zFract="0.18890369"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3267"
                           xFract="0.749609"
                           y3="6.36181"
                           yFract="0.75376896"
                           z3="6.36044"
                           zFract="0.28624842"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00013"
                           xFract="0.0000154"
                           y3="6.30189"
                           yFract="0.74666943"
                           z3="4.24776"
                           zFract="0.19116832"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11912"
                           xFract="0.25108057"
                           y3="-0.0062"
                           yFract="-0.0007346"
                           z3="4.19632"
                           zFract="0.18885329"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32012"
                           xFract="0.74882938"
                           y3="2.08769"
                           yFract="0.24735664"
                           z3="6.34616"
                           zFract="0.28560576"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00403"
                           xFract="-0.00047749"
                           y3="4.21124"
                           yFract="0.49896209"
                           z3="6.38352"
                           zFract="0.28728713"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00937"
                           xFract="-0.00111019"
                           y3="6.36099"
                           yFract="0.7536718"
                           z3="8.43009"
                           zFract="0.37939199"/>
                     <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="-0.0029"
                           xFract="-0.0003436"
                           y3="2.08546"
                           yFract="0.24709242"
                           z3="8.43519"
                           zFract="0.37962151"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23394"
                           xFract="0.50165166"
                           y3="0.04346"
                           yFract="0.00514929"
                           z3="6.30892"
                           zFract="0.28392979"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11575"
                           xFract="0.25068128"
                           y3="6.34913"
                           yFract="0.75226659"
                           z3="6.31064"
                           zFract="0.2840072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.16231"
                           xFract="0.25619787"
                           y3="2.08585"
                           yFract="0.24713863"
                           z3="6.41192"
                           zFract="0.28856526"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10768"
                           xFract="0.24972512"
                           y3="0.02205"
                           yFract="0.00261256"
                           z3="8.59628"
                           zFract="0.38687129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30766"
                           xFract="0.74735308"
                           y3="0.01624"
                           yFract="0.00192417"
                           z3="8.59738"
                           zFract="0.38692079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22238"
                           xFract="0.50028199"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="4.13398"
                           zFract="0.1860477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20044"
                           xFract="0.49768246"
                           y3="2.08185"
                           yFract="0.24666469"
                           z3="8.6392"
                           zFract="0.38880288"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22485"
                           xFract="0.50057464"
                           y3="4.18221"
                           yFract="0.49552251"
                           z3="6.37658"
                           zFract="0.2869748"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32418"
                           xFract="0.74931043"
                           y3="4.21952"
                           yFract="0.49994313"
                           z3="4.20964"
                           zFract="0.18945275"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10828"
                           xFract="0.24979621"
                           y3="4.20521"
                           yFract="0.49824763"
                           z3="8.50478"
                           zFract="0.38275338"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34136"
                           xFract="0.75134597"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="4.18573"
                           zFract="0.18837669"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12243"
                           xFract="0.25147275"
                           y3="4.18384"
                           yFract="0.49571564"
                           z3="4.23425"
                           zFract="0.19056031"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="0.02025"
                           yFract="0.00239929"
                           z3="6.37005"
                           zFract="0.28668092"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2041"
                           xFract="0.49811611"
                           y3="6.36837"
                           yFract="0.75454621"
                           z3="8.4614"
                           zFract="0.38080108"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31528"
                           xFract="0.74825592"
                           y3="4.20133"
                           yFract="0.49778791"
                           z3="8.48824"
                           zFract="0.382009"/>
                     <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="-0.12981"
                           xFract="-0.01538033"
                           y3="2.13519"
                           yFract="0.2529846"
                           z3="6.35919"
                           zFract="0.28619217"/>
                     <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="2.14369"
                           xFract="0.25399171"
                           y3="0.0432"
                           yFract="0.00511848"
                           z3="6.16959"
                           zFract="0.27765932"/>
                     <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="0.08029"
                           xFract="0.00951303"
                           y3="0.00103"
                           yFract="0.00012204"
                           z3="4.23173"
                           zFract="0.19044689"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01884"
                           xFract="0.00223223"
                           y3="0.00504"
                           yFract="0.00059716"
                           z3="8.52384"
                           zFract="0.38361116"/>
                     <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="2.04696"
                           xFract="0.24253081"
                           y3="2.07984"
                           yFract="0.24642654"
                           z3="4.15399"
                           zFract="0.18694824"/>
                     <atom elementType="O"
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                           x3="2.09969"
                           xFract="0.24877844"
                           y3="2.10657"
                           yFract="0.2495936"
                           z3="8.57822"
                           zFract="0.38605851"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51489218"
                           y3="2.09946"
                           yFract="0.24875118"
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                           zFract="0.27523492"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74834834"
                           y3="0.01378"
                           yFract="0.0016327"
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                           zFract="0.279518"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4932109"
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                           zFract="0.18785059"/>
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                           xFract="0.49506635"
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                           yFract="0.00283531"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.76143246"
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                           yFract="0.25081043"
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                           zFract="0.18928938"/>
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                           xFract="0.74612322"
                           y3="2.04899"
                           yFract="0.24277133"
                           z3="8.44908"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00303"
                           xFract="0.000359"
                           y3="6.31178"
                           yFract="0.74784123"
                           z3="6.34635"
                           zFract="0.28561431"/>
                     <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"
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                           x3="2.08844"
                           xFract="0.2474455"
                           y3="4.19039"
                           yFract="0.49649171"
                           z3="6.36949"
                           zFract="0.28665572"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01717"
                           xFract="0.00203436"
                           y3="4.20038"
                           yFract="0.49767536"
                           z3="4.34814"
                           zFract="0.19568587"/>
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                           xFract="-0.00463744"
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                           yFract="0.49968839"
                           z3="8.54376"
                           zFract="0.38450765"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a45" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.02389"
                           xFract="0.00283057"
                           y3="2.11393"
                           yFract="0.25046564"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Ni"
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                           x3="4.21252"
                           xFract="0.49911374"
                           y3="6.34568"
                           yFract="0.75185782"
                           z3="4.19823"
                           zFract="0.18893924"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32603"
                           xFract="0.74952962"
                           y3="6.36102"
                           yFract="0.75367536"
                           z3="6.36474"
                           zFract="0.28644194"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00198"
                           xFract="0.0002346"
                           y3="6.30368"
                           yFract="0.74688152"
                           z3="4.25085"
                           zFract="0.19130738"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12282"
                           xFract="0.25151896"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="4.2000"
                           zFract="0.1890189"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31939"
                           xFract="0.74874289"
                           y3="2.08843"
                           yFract="0.24744431"
                           z3="6.3530"
                           zFract="0.28591359"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00345"
                           xFract="-0.00040877"
                           y3="4.21098"
                           yFract="0.49893128"
                           z3="6.39081"
                           zFract="0.28761521"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01088"
                           xFract="-0.0012891"
                           y3="6.35936"
                           yFract="0.75347867"
                           z3="8.43358"
                           zFract="0.37954905"/>
                     <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="-0.00347"
                           xFract="-0.00041114"
                           y3="2.08751"
                           yFract="0.24733531"
                           z3="8.44272"
                           zFract="0.3799604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23432"
                           xFract="0.50169668"
                           y3="0.04318"
                           yFract="0.00511611"
                           z3="6.30781"
                           zFract="0.28387984"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11618"
                           xFract="0.25073223"
                           y3="6.34716"
                           yFract="0.75203318"
                           z3="6.31365"
                           zFract="0.28414266"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="2.1622"
                           xFract="0.25618483"
                           y3="2.08766"
                           yFract="0.24735308"
                           z3="6.41897"
                           zFract="0.28888254"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="0.02366"
                           yFract="0.00280332"
                           z3="8.59985"
                           zFract="0.38703195"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30585"
                           xFract="0.74713863"
                           y3="0.01609"
                           yFract="0.0019064"
                           z3="8.59964"
                           zFract="0.3870225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2206"
                           xFract="0.50007109"
                           y3="2.11325"
                           yFract="0.25038507"
                           z3="4.14059"
                           zFract="0.18634518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19577"
                           xFract="0.49712915"
                           y3="2.08314"
                           yFract="0.24681754"
                           z3="8.64287"
                           zFract="0.38896805"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22633"
                           xFract="0.50075"
                           y3="4.18532"
                           yFract="0.495891"
                           z3="6.38131"
                           zFract="0.28718767"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32677"
                           xFract="0.7496173"
                           y3="4.22027"
                           yFract="0.50003199"
                           z3="4.21074"
                           zFract="0.18950225"/>
                     <atom elementType="Zn"
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                           x3="2.1059"
                           xFract="0.24951422"
                           y3="4.20342"
                           yFract="0.49803555"
                           z3="8.51404"
                           zFract="0.38317012"/>
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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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                     <bond atomRefs2="a30 a60" order="S"/>
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                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02471"
                           xFract="0.00292773"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="4.23494"
                           zFract="0.19059136"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21366"
                           xFract="0.49924882"
                           y3="6.34343"
                           yFract="0.75159123"
                           z3="4.19971"
                           zFract="0.18900585"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3246"
                           xFract="0.74936019"
                           y3="6.36035"
                           yFract="0.75359597"
                           z3="6.36849"
                           zFract="0.28661071"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="6.30579"
                           yFract="0.74713152"
                           z3="4.25499"
                           zFract="0.1914937"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12511"
                           xFract="0.25179028"
                           y3="-0.00283"
                           yFract="-0.00033531"
                           z3="4.20579"
                           zFract="0.18927948"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31906"
                           xFract="0.74870379"
                           y3="2.08934"
                           yFract="0.24755213"
                           z3="6.36019"
                           zFract="0.28623717"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="4.21248"
                           yFract="0.499109"
                           z3="6.39725"
                           zFract="0.28790504"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01149"
                           xFract="-0.00136137"
                           y3="6.35594"
                           yFract="0.75307346"
                           z3="8.43721"
                           zFract="0.37971242"/>
                     <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="-0.00332"
                           xFract="-0.00039336"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="8.45163"
                           zFract="0.38036139"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23409"
                           xFract="0.50166943"
                           y3="0.04157"
                           yFract="0.00492536"
                           z3="6.30958"
                           zFract="0.2839595"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1171"
                           xFract="0.25084123"
                           y3="6.34526"
                           yFract="0.75180806"
                           z3="6.31706"
                           zFract="0.28429613"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.16151"
                           xFract="0.25610308"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="6.42641"
                           zFract="0.28921737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10495"
                           xFract="0.24940166"
                           y3="0.02377"
                           yFract="0.00281635"
                           z3="8.60386"
                           zFract="0.38721242"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30292"
                           xFract="0.74679147"
                           y3="0.01652"
                           yFract="0.00195735"
                           z3="8.60401"
                           zFract="0.38721917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21737"
                           xFract="0.49968839"
                           y3="2.11419"
                           yFract="0.25049645"
                           z3="4.14605"
                           zFract="0.18659091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19017"
                           xFract="0.49646564"
                           y3="2.08313"
                           yFract="0.24681635"
                           z3="8.64858"
                           zFract="0.38922502"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22789"
                           xFract="0.50093483"
                           y3="4.18853"
                           yFract="0.49627133"
                           z3="6.38564"
                           zFract="0.28738254"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32831"
                           xFract="0.74979976"
                           y3="4.22175"
                           yFract="0.50020735"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="4.20225"
                           yFract="0.49789692"
                           z3="8.52472"
                           zFract="0.38365077"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34306"
                           xFract="0.75154739"
                           y3="-0.00365"
                           yFract="-0.00043246"
                           z3="4.18925"
                           zFract="0.1885351"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12453"
                           xFract="0.25172156"
                           y3="4.18178"
                           yFract="0.49547156"
                           z3="4.23803"
                           zFract="0.19073042"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00419"
                           xFract="0.00049645"
                           y3="0.02097"
                           yFract="0.0024846"
                           z3="6.37883"
                           zFract="0.28707606"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20106"
                           xFract="0.49775592"
                           y3="6.37003"
                           yFract="0.75474289"
                           z3="8.46585"
                           zFract="0.38100135"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3148"
                           xFract="0.74819905"
                           y3="4.20263"
                           yFract="0.49794194"
                           z3="8.50184"
                           zFract="0.38262106"/>
                     <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="-0.11517"
                           xFract="-0.01364573"
                           y3="2.13497"
                           yFract="0.25295853"
                           z3="6.37121"
                           zFract="0.28673312"/>
                     <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="2.14485"
                           xFract="0.25412915"
                           y3="0.04476"
                           yFract="0.00530332"
                           z3="6.18258"
                           zFract="0.27824392"/>
                     <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="0.08399"
                           xFract="0.00995142"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0203"
                           xFract="0.00240521"
                           y3="0.00489"
                           yFract="0.00057938"
                           z3="8.52828"
                           zFract="0.38381098"/>
                     <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="2.04984"
                           xFract="0.24287204"
                           y3="2.08149"
                           yFract="0.24662204"
                           z3="4.15324"
                           zFract="0.18691449"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09133"
                           xFract="0.24778791"
                           y3="2.11646"
                           yFract="0.2507654"
                           z3="8.63092"
                           zFract="0.38843024"/>
                     <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="4.34056"
                           xFract="0.51428436"
                           y3="2.09956"
                           yFract="0.24876303"
                           z3="6.12987"
                           zFract="0.27587174"/>
                     <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="6.31471"
                           xFract="0.74818839"
                           y3="0.0111"
                           yFract="0.00131517"
                           z3="6.21962"
                           zFract="0.27991089"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" 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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02725"
                           xFract="0.00322867"
                           y3="2.11571"
                           yFract="0.25067654"
                           z3="4.23936"
                           zFract="0.19079028"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21587"
                           xFract="0.49951066"
                           y3="6.34342"
                           yFract="0.75159005"
                           z3="4.20123"
                           zFract="0.18907426"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32362"
                           xFract="0.74924408"
                           y3="6.36226"
                           yFract="0.75382227"
                           z3="6.37126"
                           zFract="0.28673537"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="6.30659"
                           yFract="0.7472263"
                           z3="4.25879"
                           zFract="0.19166472"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12562"
                           xFract="0.25185071"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.21078"
                           zFract="0.18950405"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32088"
                           xFract="0.74891943"
                           y3="2.08887"
                           yFract="0.24749645"
                           z3="6.36666"
                           zFract="0.28652835"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00395"
                           xFract="-0.00046801"
                           y3="4.21532"
                           yFract="0.4994455"
                           z3="6.40086"
                           zFract="0.28806751"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01161"
                           xFract="-0.00137559"
                           y3="6.35463"
                           yFract="0.75291825"
                           z3="8.44108"
                           zFract="0.37988659"/>
                     <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="-0.00223"
                           xFract="-0.00026422"
                           y3="2.09116"
                           yFract="0.24776777"
                           z3="8.4616"
                           zFract="0.38081008"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23391"
                           xFract="0.5016481"
                           y3="0.03982"
                           yFract="0.00471801"
                           z3="6.31467"
                           zFract="0.28418857"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11739"
                           xFract="0.25087559"
                           y3="6.34357"
                           yFract="0.75160782"
                           z3="6.3210"
                           zFract="0.28447345"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.16083"
                           xFract="0.25602251"
                           y3="2.0879"
                           yFract="0.24738152"
                           z3="6.43477"
                           zFract="0.28959361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10385"
                           xFract="0.24927133"
                           y3="0.02431"
                           yFract="0.00288033"
                           z3="8.60874"
                           zFract="0.38743204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30054"
                           xFract="0.74650948"
                           y3="0.01918"
                           yFract="0.00227251"
                           z3="8.61007"
                           zFract="0.3874919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21425"
                           xFract="0.49931872"
                           y3="2.11598"
                           yFract="0.25070853"
                           z3="4.14833"
                           zFract="0.18669352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18393"
                           xFract="0.4957263"
                           y3="2.08352"
                           yFract="0.24686256"
                           z3="8.65738"
                           zFract="0.38962106"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22868"
                           xFract="0.50102844"
                           y3="4.18889"
                           yFract="0.49631398"
                           z3="6.39008"
                           zFract="0.28758236"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32945"
                           xFract="0.74993483"
                           y3="4.22193"
                           yFract="0.50022867"
                           z3="4.21622"
                           zFract="0.18974887"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10135"
                           xFract="0.24897512"
                           y3="4.20146"
                           yFract="0.49780332"
                           z3="8.53554"
                           zFract="0.38413771"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34468"
                           xFract="0.75173934"
                           y3="-0.00251"
                           yFract="-0.00029739"
                           z3="4.1921"
                           zFract="0.18866337"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12571"
                           xFract="0.25186137"
                           y3="4.18062"
                           yFract="0.49533412"
                           z3="4.24128"
                           zFract="0.19087669"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00236"
                           xFract="0.00027962"
                           y3="0.01967"
                           yFract="0.00233057"
                           z3="6.38437"
                           zFract="0.28732538"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19632"
                           xFract="0.49719431"
                           y3="6.37223"
                           yFract="0.75500355"
                           z3="8.47329"
                           zFract="0.38133618"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31159"
                           xFract="0.74781872"
                           y3="4.20304"
                           yFract="0.49799052"
                           z3="8.50756"
                           zFract="0.38287849"/>
                     <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="-0.10383"
                           xFract="-0.01230213"
                           y3="2.13567"
                           yFract="0.25304147"
                           z3="6.38004"
                           zFract="0.28713051"/>
                     <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="2.14661"
                           xFract="0.25433768"
                           y3="0.04253"
                           yFract="0.0050391"
                           z3="6.18892"
                           zFract="0.27852925"/>
                     <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="0.08502"
                           xFract="0.01007346"
                           y3="-0.00024"
                           yFract="-0.00002844"
                           z3="4.23917"
                           zFract="0.19078173"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02099"
                           xFract="0.00248697"
                           y3="0.0049"
                           yFract="0.00058057"
                           z3="8.53282"
                           zFract="0.3840153"/>
                     <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="2.05035"
                           xFract="0.24293246"
                           y3="2.08187"
                           yFract="0.24666706"
                           z3="4.15336"
                           zFract="0.18691989"/>
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                           id="a50"
                           x3="2.08619"
                           xFract="0.24717891"
                           y3="2.12258"
                           yFract="0.25149052"
                           z3="8.66493"
                           zFract="0.38996085"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.51328199"
                           y3="2.10109"
                           yFract="0.24894431"
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                           zFract="0.27619307"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74781991"
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                           zFract="0.28006211"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="4.21473"
                           xFract="0.49937559"
                           y3="4.39682"
                           yFract="0.52095024"
                           z3="4.25223"
                           zFract="0.19136949"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.25147"
                           xFract="0.50372867"
                           y3="4.21955"
                           yFract="0.49994668"
                           z3="8.54641"
                           zFract="0.38462691"/>
                     <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="6.3579"
                           xFract="0.75330569"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="4.3194"
                           zFract="0.19439244"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.31546"
                           xFract="0.74827725"
                           y3="6.41871"
                           yFract="0.76051066"
                           z3="8.45904"
                           zFract="0.38069487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a49" order="S"/>
                     <bond atomRefs2="a1 a41" order="S"/>
                     <bond atomRefs2="a1 a66" order="S"/>
                     <bond atomRefs2="a2 a71" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a2 a76" order="S"/>
                     <bond atomRefs2="a2 a79" order="S"/>
                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a3 a48" order="S"/>
                     <bond atomRefs2="a3 a43" order="S"/>
                     <bond atomRefs2="a3 a45" order="S"/>
                     <bond atomRefs2="a3 a55" order="S"/>
                     <bond atomRefs2="a4 a80" order="S"/>
                     <bond atomRefs2="a4 a74" order="S"/>
                     <bond atomRefs2="a4 a79" order="S"/>
                     <bond atomRefs2="a4 a72" order="S"/>
                     <bond atomRefs2="a5 a66" order="S"/>
                     <bond atomRefs2="a5 a62" order="S"/>
                     <bond atomRefs2="a5 a69" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a6 a61" order="S"/>
                     <bond atomRefs2="a6 a65" order="S"/>
                     <bond atomRefs2="a6 a68" order="S"/>
                     <bond atomRefs2="a7 a56" order="S"/>
                     <bond atomRefs2="a7 a46" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a49" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a71" order="S"/>
                     <bond atomRefs2="a8 a78" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a68" order="S"/>
                     <bond atomRefs2="a9 a60" order="S"/>
                     <bond atomRefs2="a9 a59" order="S"/>
                     <bond atomRefs2="a9 a54" order="S"/>
                     <bond atomRefs2="a9 a52" order="S"/>
                     <bond atomRefs2="a9 a74" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a38" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a67" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a69" order="S"/>
                     <bond atomRefs2="a15 a68" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a71" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a68" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" 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 -0.004 0.012 0.005 0.004 0.016 0.002 0.012 0.005 -0.000 0.001 0.001 0.002 -0.000 -0.001 -0.000 0.001 0.000 0.001 -0.000 0.003 0.002 -0.000 0.007 -0.001 0.001 -0.003 0.001 0.004 -0.004 0.005 -0.001 0.000 -0.001 0.002 0.004 0.009 0.003 -0.002 -0.003 0.007 0.012 0.009 0.002 0.007 0.013 0.001 0.003 0.007 0.005 0.001 0.001 -0.002 0.010 0.005 0.003 0.003 -0.004 0.006 0.008 0.013 0.014 0.001 0.002 -0.000 0.013 0.004 0.011 0.004 0.002 0.001 0.001 -0.002 0.013 -0.004 -0.003 0.002 0.003 0.002 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.003 0.007 0.009 0.004 0.005 0.014 0.005 0.010 0.004 -0.002 0.001 0.001 0.003 -0.000 -0.002 0.000 0.001 -0.000 0.001 0.001 0.003 0.003 0.000 0.003 0.001 0.002 -0.001 0.002 0.004 -0.002 0.004 0.000 0.003 0.002 0.005 0.006 0.006 0.005 0.001 0.001 0.100 0.110 0.094 -0.010 0.076 0.135 0.037 0.014 0.041 0.056 -0.015 -0.040 -0.036 0.077 0.035 0.037 0.073 -0.093 0.038 0.138 0.144 0.164 0.023 0.006 -0.050 0.116 0.066 0.094 0.050 0.039 0.052 0.040 -0.025 0.109 -0.152 -0.052 0.056 -0.082 -0.009 0.081</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.248 -0.971 1.483 1.348 1.381 1.363 1.260 1.070 1.202 1.390 0.000 -0.000 0.001 -0.000 -0.001 0.000 0.000 -0.001 -0.000 0.001 -0.386 -0.525 0.192 -0.351 0.163 -0.049 0.131 -0.237 -0.534 0.420 0.001 0.002 0.006 0.011 0.005 0.009 -0.002 0.008 0.006 0.005 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">1.255 -0.967 1.504 1.357 1.389 1.393 1.268 1.092 1.211 1.387 0.002 0.002 0.005 -0.001 -0.004 -0.000 0.003 -0.001 0.002 0.002 -0.380 -0.520 0.192 -0.340 0.164 -0.046 0.128 -0.234 -0.526 0.414 0.010 0.001 0.010 0.012 0.012 0.019 0.013 0.015 0.005 0.002 0.107 0.121 0.103 -0.008 0.084 0.148 0.038 0.017 0.048 0.061 -0.013 -0.039 -0.037 0.087 0.040 0.040 0.077 -0.098 0.044 0.146 0.157 0.178 0.024 0.008 -0.050 0.129 0.069 0.105 0.054 0.041 0.053 0.041 -0.027 0.121 -0.156 -0.055 0.058 -0.079 -0.007 0.086</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.266</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.650</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.650</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.566</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.76194521</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.75353397</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.75773959</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4837</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2221313E-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="0.02725"
                        xFract="0.00322867"
                        y3="2.11571"
                        yFract="0.25067654"
                        z3="4.23936"
                        zFract="0.19079028"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.21587"
                        xFract="0.49951066"
                        y3="6.34342"
                        yFract="0.75159005"
                        z3="4.20123"
                        zFract="0.18907426"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.32362"
                        xFract="0.74924408"
                        y3="6.36226"
                        yFract="0.75382227"
                        z3="6.37126"
                        zFract="0.28673537"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.00425"
                        xFract="0.00050355"
                        y3="6.30659"
                        yFract="0.7472263"
                        z3="4.25879"
                        zFract="0.19166472"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.12562"
                        xFract="0.25185071"
                        y3="-0.00207"
                        yFract="-0.00024526"
                        z3="4.21078"
                        zFract="0.18950405"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.32088"
                        xFract="0.74891943"
                        y3="2.08887"
                        yFract="0.24749645"
                        z3="6.36666"
                        zFract="0.28652835"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.00395"
                        xFract="-0.00046801"
                        y3="4.21532"
                        yFract="0.4994455"
                        z3="6.40086"
                        zFract="0.28806751"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="-0.01161"
                        xFract="-0.00137559"
                        y3="6.35463"
                        yFract="0.75291825"
                        z3="8.44108"
                        zFract="0.37988659"/>
                  <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="-0.00223"
                        xFract="-0.00026422"
                        y3="2.09116"
                        yFract="0.24776777"
                        z3="8.4616"
                        zFract="0.38081008"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.23391"
                        xFract="0.5016481"
                        y3="0.03982"
                        yFract="0.00471801"
                        z3="6.31467"
                        zFract="0.28418857"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.11739"
                        xFract="0.25087559"
                        y3="6.34357"
                        yFract="0.75160782"
                        z3="6.3210"
                        zFract="0.28447345"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.16083"
                        xFract="0.25602251"
                        y3="2.0879"
                        yFract="0.24738152"
                        z3="6.43477"
                        zFract="0.28959361"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.10385"
                        xFract="0.24927133"
                        y3="0.02431"
                        yFract="0.00288033"
                        z3="8.60874"
                        zFract="0.38743204"/>
                  <atom elementType="Cu"
                        id="a26"
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                  <bond atomRefs2="a40 a60" 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>
