<?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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
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                        xFract="0.7500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
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                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
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                  <bond atomRefs2="a38 a52" order="S"/>
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                  <bond atomRefs2="a40 a73" order="S"/>
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                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a59" 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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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a63" 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 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00185"
                           xFract="0.00021919"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="4.2281"
                           zFract="0.19028353"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22726"
                           xFract="0.50086019"
                           y3="4.22505"
                           yFract="0.50059834"
                           z3="6.33752"
                           zFract="0.28521692"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00867"
                           xFract="0.00102725"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="6.34435"
                           zFract="0.2855243"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32569"
                           xFract="0.74948934"
                           y3="6.32653"
                           yFract="0.74958886"
                           z3="6.3393"
                           zFract="0.28529703"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21515"
                           xFract="0.49942536"
                           y3="-0.00389"
                           yFract="-0.0004609"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11538"
                           xFract="0.25063744"
                           y3="4.22085"
                           yFract="0.50010071"
                           z3="4.20937"
                           zFract="0.18944059"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="6.34136"
                           yFract="0.75134597"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12346"
                           xFract="0.25159479"
                           y3="6.3467"
                           yFract="0.75197867"
                           z3="6.33467"
                           zFract="0.28508866"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01346"
                           xFract="-0.00159479"
                           y3="4.20284"
                           yFract="0.49796682"
                           z3="6.34362"
                           zFract="0.28549145"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33663"
                           xFract="0.75078555"
                           y3="0.01088"
                           yFract="0.0012891"
                           z3="8.42002"
                           zFract="0.37893879"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="6.33001"
                           yFract="0.75000118"
                           z3="8.42678"
                           zFract="0.37924302"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21902"
                           xFract="0.49988389"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="4.2180"
                           zFract="0.18982898"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10376"
                           xFract="0.24926066"
                           y3="0.00393"
                           yFract="0.00046564"
                           z3="8.47334"
                           zFract="0.38133843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33874"
                           xFract="0.75103555"
                           y3="2.11478"
                           yFract="0.25056635"
                           z3="6.34524"
                           zFract="0.28556436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00096"
                           xFract="-0.00011374"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="8.48126"
                           zFract="0.38169487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32864"
                           xFract="0.74983886"
                           y3="-0.00265"
                           yFract="-0.00031398"
                           z3="4.2207"
                           zFract="0.1899505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33668"
                           xFract="0.75079147"
                           y3="4.21402"
                           yFract="0.49929147"
                           z3="8.48237"
                           zFract="0.38174482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11067"
                           xFract="0.25007938"
                           y3="-0.00231"
                           yFract="-0.0002737"
                           z3="4.22135"
                           zFract="0.18997975"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10409"
                           xFract="0.24929976"
                           y3="4.21326"
                           yFract="0.49920142"
                           z3="8.44819"
                           zFract="0.38020657"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22098"
                           xFract="0.50011611"
                           y3="2.10556"
                           yFract="0.24947393"
                           z3="4.22201"
                           zFract="0.19000945"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32902"
                           xFract="0.74988389"
                           y3="4.22183"
                           yFract="0.50021682"
                           z3="4.22238"
                           zFract="0.1900261"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10028"
                           xFract="0.24884834"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="6.33827"
                           zFract="0.28525068"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21504"
                           xFract="0.49941232"
                           y3="2.11108"
                           yFract="0.25012796"
                           z3="8.44723"
                           zFract="0.38016337"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21438"
                           xFract="0.49933412"
                           y3="6.32849"
                           yFract="0.74982109"
                           z3="8.44327"
                           zFract="0.37998515"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01873"
                           xFract="-0.00221919"
                           y3="2.09599"
                           yFract="0.24834005"
                           z3="6.27394"
                           zFract="0.28235554"/>
                     <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="2.11766"
                           xFract="0.25090758"
                           y3="-0.01782"
                           yFract="-0.00211137"
                           z3="6.29062"
                           zFract="0.28310621"/>
                     <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="-0.00552"
                           xFract="-0.00065403"
                           y3="-0.00133"
                           yFract="-0.00015758"
                           z3="4.19931"
                           zFract="0.18898785"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03351"
                           xFract="-0.00397038"
                           y3="-0.0103"
                           yFract="-0.00122038"
                           z3="8.43738"
                           zFract="0.37972007"/>
                     <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="2.09862"
                           xFract="0.24865166"
                           y3="2.11784"
                           yFract="0.25092891"
                           z3="4.19999"
                           zFract="0.18901845"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11724"
                           xFract="0.25085782"
                           y3="2.13323"
                           yFract="0.25275237"
                           z3="8.45612"
                           zFract="0.38056346"/>
                     <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="4.23794"
                           xFract="0.50212559"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="6.32191"
                           zFract="0.2845144"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31908"
                           xFract="0.74870616"
                           y3="-0.02004"
                           yFract="-0.00237441"
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                           zFract="0.28554005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50064336"
                           y3="0.0034"
                           yFract="0.00040284"
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                           zFract="0.19120432"/>
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                           xFract="0.50347749"
                           y3="0.00068"
                           yFract="0.00008057"
                           z3="8.43179"
                           zFract="0.3794685"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75149882"
                           y3="2.10178"
                           yFract="0.24902607"
                           z3="4.23181"
                           zFract="0.1904505"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32461"
                           xFract="0.74936137"
                           y3="2.09874"
                           yFract="0.24866588"
                           z3="8.4380"
                           zFract="0.37974797"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00368"
                           xFract="0.00043602"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="6.32457"
                           zFract="0.28463411"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10617"
                           xFract="0.24954621"
                           y3="4.2460"
                           yFract="0.50308057"
                           z3="6.30017"
                           zFract="0.283536"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0208"
                           xFract="0.00246445"
                           y3="4.23164"
                           yFract="0.50137915"
                           z3="4.2224"
                           zFract="0.190027"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00591"
                           xFract="0.00070024"
                           y3="4.23521"
                           yFract="0.50180213"
                           z3="8.43908"
                           zFract="0.37979658"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08444"
                           xFract="0.24697156"
                           y3="6.31886"
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a55" 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.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>
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                           x3="0.00201"
                           xFract="0.00023815"
                           y3="2.10764"
                           yFract="0.24972038"
                           z3="4.22882"
                           zFract="0.19031593"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22789"
                           xFract="0.50093483"
                           y3="4.22549"
                           yFract="0.50065047"
                           z3="6.3382"
                           zFract="0.28524752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="0.01217"
                           yFract="0.00144194"
                           z3="6.34563"
                           zFract="0.28558191"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32531"
                           xFract="0.74944431"
                           y3="6.32623"
                           yFract="0.74955332"
                           z3="6.34015"
                           zFract="0.28533528"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="a10"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="-0.00422"
                           yFract="-0.0005"
                           z3="6.32573"
                           zFract="0.28468632"/>
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                           x3="2.11585"
                           xFract="0.25069313"
                           y3="4.22092"
                           yFract="0.500109"
                           z3="4.20847"
                           zFract="0.18940009"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="6.34234"
                           yFract="0.75146209"
                           z3="4.21542"
                           zFract="0.18971287"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12463"
                           xFract="0.25173341"
                           y3="6.34814"
                           yFract="0.75214929"
                           z3="6.33511"
                           zFract="0.28510846"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01462"
                           xFract="-0.00173223"
                           y3="4.20135"
                           yFract="0.49779028"
                           z3="6.34484"
                           zFract="0.28554635"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3372"
                           xFract="0.75085308"
                           y3="0.01182"
                           yFract="0.00140047"
                           z3="8.41832"
                           zFract="0.37886229"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00816"
                           xFract="0.00096682"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="8.42567"
                           zFract="0.37919307"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="4.21894"
                           xFract="0.49987441"
                           y3="6.33232"
                           yFract="0.75027488"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10322"
                           xFract="0.24919668"
                           y3="0.00427"
                           yFract="0.00050592"
                           z3="8.47626"
                           zFract="0.38146985"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33949"
                           xFract="0.75112441"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="6.3466"
                           zFract="0.28562556"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00104"
                           xFract="-0.00012322"
                           y3="2.10864"
                           yFract="0.24983886"
                           z3="8.48487"
                           zFract="0.38185734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32853"
                           xFract="0.74982583"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="4.22078"
                           zFract="0.1899541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33726"
                           xFract="0.75086019"
                           y3="4.2135"
                           yFract="0.49922986"
                           z3="8.48609"
                           zFract="0.38191224"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11073"
                           xFract="0.25008649"
                           y3="-0.00251"
                           yFract="-0.00029739"
                           z3="4.22148"
                           zFract="0.1899856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.10358"
                           xFract="0.24923934"
                           y3="4.21267"
                           yFract="0.49913152"
                           z3="8.44894"
                           zFract="0.38024032"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a31 a58" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.00298"
                           xFract="0.00035308"
                           y3="2.10651"
                           yFract="0.24958649"
                           z3="4.23314"
                           zFract="0.19051035"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23167"
                           xFract="0.5013827"
                           y3="4.22811"
                           yFract="0.5009609"
                           z3="6.34233"
                           zFract="0.28543339"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01393"
                           xFract="0.00165047"
                           y3="0.0180"
                           yFract="0.0021327"
                           z3="6.35332"
                           zFract="0.28592799"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32307"
                           xFract="0.74917891"
                           y3="6.32443"
                           yFract="0.74934005"
                           z3="6.34521"
                           zFract="0.28556301"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2122"
                           xFract="0.49907583"
                           y3="-0.00625"
                           yFract="-0.00074052"
                           z3="6.32389"
                           zFract="0.28460351"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11865"
                           xFract="0.25102488"
                           y3="4.22137"
                           yFract="0.50016232"
                           z3="4.20304"
                           zFract="0.18915572"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00896"
                           xFract="-0.00106161"
                           y3="6.34825"
                           yFract="0.75216232"
                           z3="4.21332"
                           zFract="0.18961836"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13164"
                           xFract="0.25256398"
                           y3="6.35684"
                           yFract="0.75318009"
                           z3="6.33776"
                           zFract="0.28522772"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02163"
                           xFract="-0.0025628"
                           y3="4.19241"
                           yFract="0.49673104"
                           z3="6.35214"
                           zFract="0.28587489"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34065"
                           xFract="0.75126185"
                           y3="0.01749"
                           yFract="0.00207227"
                           z3="8.40812"
                           zFract="0.37840324"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01206"
                           xFract="0.00142891"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="8.4190"
                           zFract="0.37889289"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21843"
                           xFract="0.49981398"
                           y3="6.33344"
                           yFract="0.75040758"
                           z3="4.21691"
                           zFract="0.18977993"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09998"
                           xFract="0.2488128"
                           y3="0.00631"
                           yFract="0.00074763"
                           z3="8.49383"
                           zFract="0.38226058"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34404"
                           xFract="0.75166351"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="6.35474"
                           zFract="0.2859919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00154"
                           xFract="-0.00018246"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="8.50655"
                           zFract="0.38283303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32782"
                           xFract="0.74974171"
                           y3="-0.00427"
                           yFract="-0.00050592"
                           z3="4.22125"
                           zFract="0.18997525"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34074"
                           xFract="0.75127251"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="8.50835"
                           zFract="0.38291404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11108"
                           xFract="0.25012796"
                           y3="-0.00372"
                           yFract="-0.00044076"
                           z3="4.22228"
                           zFract="0.1900216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1005"
                           xFract="0.24887441"
                           y3="4.20916"
                           yFract="0.49871564"
                           z3="8.45341"
                           zFract="0.38044149"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22158"
                           xFract="0.5001872"
                           y3="2.10286"
                           yFract="0.24915403"
                           z3="4.22335"
                           zFract="0.19006976"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="4.22294"
                           yFract="0.50034834"
                           z3="4.22395"
                           zFract="0.19009676"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09437"
                           xFract="0.2481481"
                           y3="2.09536"
                           yFract="0.2482654"
                           z3="6.34354"
                           zFract="0.28548785"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21203"
                           xFract="0.49905569"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="8.45186"
                           zFract="0.38037174"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="6.32757"
                           yFract="0.74971209"
                           z3="8.44551"
                           zFract="0.38008596"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03011"
                           xFract="-0.00356754"
                           y3="2.08748"
                           yFract="0.24733175"
                           z3="6.24015"
                           zFract="0.28083483"/>
                     <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="2.12232"
                           xFract="0.25145972"
                           y3="-0.02864"
                           yFract="-0.00339336"
                           z3="6.26695"
                           zFract="0.28204095"/>
                     <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="-0.00888"
                           xFract="-0.00105213"
                           y3="-0.00214"
                           yFract="-0.00025355"
                           z3="4.18687"
                           zFract="0.18842799"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.05387"
                           xFract="-0.0063827"
                           y3="-0.01655"
                           yFract="-0.0019609"
                           z3="8.43603"
                           zFract="0.37965932"/>
                     <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="2.09171"
                           xFract="0.24783294"
                           y3="2.1226"
                           yFract="0.25149289"
                           z3="4.18796"
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                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a63" 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 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.00935"
                           xFract="0.00110782"
                           y3="2.11529"
                           yFract="0.25062678"
                           z3="4.19217"
                           zFract="0.18866652"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22421"
                           xFract="0.50049882"
                           y3="4.22241"
                           yFract="0.50028555"
                           z3="6.36183"
                           zFract="0.28631098"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00866"
                           xFract="0.00102607"
                           y3="0.00668"
                           yFract="0.00079147"
                           z3="6.35456"
                           zFract="0.2859838"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33529"
                           xFract="0.75062678"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="6.36439"
                           zFract="0.28642619"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23013"
                           xFract="0.50120024"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="6.35163"
                           zFract="0.28585194"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10981"
                           xFract="0.24997749"
                           y3="4.23534"
                           yFract="0.50181754"
                           z3="4.20356"
                           zFract="0.18917912"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00416"
                           xFract="-0.00049289"
                           y3="6.35638"
                           yFract="0.75312559"
                           z3="4.23226"
                           zFract="0.19047075"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13698"
                           xFract="0.25319668"
                           y3="6.3485"
                           yFract="0.75219194"
                           z3="6.32836"
                           zFract="0.28480468"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02746"
                           xFract="-0.00325355"
                           y3="4.18155"
                           yFract="0.49544431"
                           z3="6.34525"
                           zFract="0.28556481"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32945"
                           xFract="0.74993483"
                           y3="0.02151"
                           yFract="0.00254858"
                           z3="8.38015"
                           zFract="0.37714446"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0111"
                           xFract="0.00131517"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="8.38639"
                           zFract="0.37742529"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.20488"
                           xFract="0.49820853"
                           y3="6.34911"
                           yFract="0.75226422"
                           z3="4.2057"
                           zFract="0.18927543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08949"
                           xFract="0.24756991"
                           y3="0.00606"
                           yFract="0.00071801"
                           z3="8.54407"
                           zFract="0.3845216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33679"
                           xFract="0.7508045"
                           y3="2.11691"
                           yFract="0.25081872"
                           z3="6.37696"
                           zFract="0.2869919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00692"
                           xFract="-0.00081991"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="8.57787"
                           zFract="0.38604275"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33474"
                           xFract="0.75056161"
                           y3="-0.00362"
                           yFract="-0.00042891"
                           z3="4.24074"
                           zFract="0.19085239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34687"
                           xFract="0.75199882"
                           y3="4.20994"
                           yFract="0.49880806"
                           z3="8.57885"
                           zFract="0.38608686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10277"
                           xFract="0.24914336"
                           y3="-0.01814"
                           yFract="-0.00214929"
                           z3="4.19445"
                           zFract="0.18876913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="4.21862"
                           yFract="0.49983649"
                           z3="8.45237"
                           zFract="0.38039469"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22309"
                           xFract="0.50036611"
                           y3="2.10108"
                           yFract="0.24894313"
                           z3="4.23094"
                           zFract="0.19041134"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3385"
                           xFract="0.75100711"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="4.20233"
                           zFract="0.18912376"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08864"
                           xFract="0.24746919"
                           y3="2.09959"
                           yFract="0.24876659"
                           z3="6.35153"
                           zFract="0.28584743"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21541"
                           xFract="0.49945616"
                           y3="2.11062"
                           yFract="0.25007346"
                           z3="8.46005"
                           zFract="0.38074032"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20945"
                           xFract="0.49875"
                           y3="6.32945"
                           yFract="0.74993483"
                           z3="8.4616"
                           zFract="0.38081008"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02367"
                           xFract="-0.0028045"
                           y3="2.07518"
                           yFract="0.24587441"
                           z3="6.19128"
                           zFract="0.27863546"/>
                     <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="2.12492"
                           xFract="0.25176777"
                           y3="-0.02055"
                           yFract="-0.00243483"
                           z3="6.23013"
                           zFract="0.28038389"/>
                     <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="-0.0234"
                           xFract="-0.00277251"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="4.16411"
                           zFract="0.18740369"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02403"
                           xFract="-0.00284716"
                           y3="0.01397"
                           yFract="0.00165521"
                           z3="8.44269"
                           zFract="0.37995905"/>
                     <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="2.07556"
                           xFract="0.24591943"
                           y3="2.11053"
                           yFract="0.2500628"
                           z3="4.17638"
                           zFract="0.1879559"/>
                     <atom elementType="O"
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                           x3="2.10153"
                           xFract="0.24899645"
                           y3="2.1279"
                           yFract="0.25212085"
                           z3="8.49322"
                           zFract="0.38223312"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50293602"
                           y3="2.08002"
                           yFract="0.24644787"
                           z3="6.31194"
                           zFract="0.28406571"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74741351"
                           y3="-0.09792"
                           yFract="-0.0116019"
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                           zFract="0.28609271"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50248341"
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                           xFract="0.50299171"
                           y3="0.00471"
                           yFract="0.00055806"
                           z3="8.42069"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75483768"
                           y3="2.07341"
                           yFract="0.24566469"
                           z3="4.25264"
                           zFract="0.19138794"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34821"
                           xFract="0.75215758"
                           y3="2.1117"
                           yFract="0.25020142"
                           z3="8.45497"
                           zFract="0.3805117"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00331"
                           xFract="-0.00039218"
                           y3="6.34325"
                           yFract="0.75156991"
                           z3="6.32519"
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                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10514"
                           xFract="0.24942417"
                           y3="4.25923"
                           yFract="0.5046481"
                           z3="6.26781"
                           zFract="0.28207966"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a36 a49" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.11283"
                           yFract="0.25033531"
                           z3="4.18093"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="4.23493"
                           xFract="0.50176896"
                           y3="4.22481"
                           yFract="0.50056991"
                           z3="6.35755"
                           zFract="0.28611836"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0019372"
                           y3="0.01694"
                           yFract="0.00200711"
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                           xFract="0.74989573"
                           y3="6.31881"
                           yFract="0.74867417"
                           z3="6.34734"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.28569802"/>
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                           xFract="0.24987204"
                           y3="4.23714"
                           yFract="0.50203081"
                           z3="4.19729"
                           zFract="0.18889694"/>
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                           y3="6.35839"
                           yFract="0.75336374"
                           z3="4.23076"
                           zFract="0.19040324"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2539455"
                           y3="6.35626"
                           yFract="0.75311137"
                           z3="6.32136"
                           zFract="0.28448965"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
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                           xFract="-0.00434005"
                           y3="4.17202"
                           yFract="0.49431517"
                           z3="6.33708"
                           zFract="0.28519712"/>
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                           xFract="0.75029502"
                           y3="0.02207"
                           yFract="0.00261493"
                           z3="8.38269"
                           zFract="0.37725878"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00111019"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="8.3847"
                           zFract="0.37734923"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2071"
                           xFract="0.49847156"
                           y3="6.35627"
                           yFract="0.75311256"
                           z3="4.19912"
                           zFract="0.1889793"/>
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                           xFract="0.24729858"
                           y3="0.00538"
                           yFract="0.00063744"
                           z3="8.55676"
                           zFract="0.38509271"/>
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                           xFract="0.75135545"
                           y3="2.12634"
                           yFract="0.25193602"
                           z3="6.38024"
                           zFract="0.28713951"/>
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                           x3="-0.00636"
                           xFract="-0.00075355"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="8.59393"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75092299"
                           y3="-0.00424"
                           yFract="-0.00050237"
                           z3="4.24345"
                           zFract="0.19097435"/>
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                           xFract="0.75197038"
                           y3="4.21135"
                           yFract="0.49897512"
                           z3="8.59461"
                           zFract="0.38679613"/>
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                           x3="2.10188"
                           xFract="0.24903791"
                           y3="-0.01658"
                           yFract="-0.00196445"
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                           zFract="0.1884802"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.01737"
                           xFract="0.00205806"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="4.17409"
                           zFract="0.18785284"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24145"
                           xFract="0.50254147"
                           y3="4.22628"
                           yFract="0.50074408"
                           z3="6.35495"
                           zFract="0.28600135"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.02103"
                           xFract="0.00249171"
                           y3="0.02319"
                           yFract="0.00274763"
                           z3="6.33853"
                           zFract="0.28526238"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="6.31189"
                           yFract="0.74785427"
                           z3="6.33696"
                           zFract="0.28519172"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2159"
                           xFract="0.49951422"
                           y3="-0.00556"
                           yFract="-0.00065877"
                           z3="6.34612"
                           zFract="0.28560396"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10838"
                           xFract="0.24980806"
                           y3="4.23824"
                           yFract="0.50216114"
                           z3="4.19348"
                           zFract="0.18872547"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00824"
                           xFract="-0.0009763"
                           y3="6.35961"
                           yFract="0.75350829"
                           z3="4.22985"
                           zFract="0.19036229"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.14715"
                           xFract="0.25440166"
                           y3="6.36099"
                           yFract="0.7536718"
                           z3="6.3171"
                           zFract="0.28429793"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.04222"
                           xFract="-0.00500237"
                           y3="4.16622"
                           yFract="0.49362796"
                           z3="6.33211"
                           zFract="0.28497345"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33434"
                           xFract="0.75051422"
                           y3="0.02241"
                           yFract="0.00265521"
                           z3="8.38424"
                           zFract="0.37732853"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00832"
                           xFract="0.00098578"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="8.38366"
                           zFract="0.37730243"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.20845"
                           xFract="0.49863152"
                           y3="6.36063"
                           yFract="0.75362915"
                           z3="4.19512"
                           zFract="0.18879928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0858"
                           xFract="0.2471327"
                           y3="0.00496"
                           yFract="0.00058768"
                           z3="8.56448"
                           zFract="0.38544014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34427"
                           xFract="0.75169076"
                           y3="2.13208"
                           yFract="0.25261611"
                           z3="6.38223"
                           zFract="0.28722907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00602"
                           xFract="-0.00071327"
                           y3="2.10712"
                           yFract="0.24965877"
                           z3="8.6037"
                           zFract="0.38720522"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.33964"
                           xFract="0.75114218"
                           y3="-0.00461"
                           yFract="-0.00054621"
                           z3="4.2451"
                           zFract="0.1910486"/>
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                           id="a27"
                           x3="6.34648"
                           xFract="0.75195261"
                           y3="4.21221"
                           yFract="0.49907701"
                           z3="8.60421"
                           zFract="0.38722817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10134"
                           xFract="0.24897393"
                           y3="-0.01563"
                           yFract="-0.0018519"
                           z3="4.18412"
                           zFract="0.18830423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09675"
                           xFract="0.24843009"
                           y3="4.21702"
                           yFract="0.49964692"
                           z3="8.4519"
                           zFract="0.38037354"/>
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                           xFract="0.50015047"
                           y3="2.10145"
                           yFract="0.24898697"
                           z3="4.22823"
                           zFract="0.19028938"/>
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                           xFract="0.75087085"
                           y3="4.23045"
                           yFract="0.50123815"
                           z3="4.19878"
                           zFract="0.188964"/>
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                           id="a36"
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                           xFract="0.24601303"
                           y3="2.08715"
                           yFract="0.24729265"
                           z3="6.35653"
                           zFract="0.28607246"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11592"
                           yFract="0.25070142"
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                           zFract="0.38099505"/>
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                           xFract="0.49889929"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="8.45865"
                           zFract="0.38067732"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.0000"
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="2.10894"
                           yFract="0.24987441"
                           z3="4.17473"
                           zFract="0.18788164"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24249"
                           xFract="0.50266469"
                           y3="4.22454"
                           yFract="0.50053791"
                           z3="6.35624"
                           zFract="0.28605941"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.02138"
                           xFract="0.00253318"
                           y3="0.02265"
                           yFract="0.00268365"
                           z3="6.33587"
                           zFract="0.28514266"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33035"
                           xFract="0.75004147"
                           y3="6.32701"
                           yFract="0.74964573"
                           z3="6.33572"
                           zFract="0.28513591"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21505"
                           xFract="0.49941351"
                           y3="-0.00489"
                           yFract="-0.00057938"
                           z3="6.34963"
                           zFract="0.28576193"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10715"
                           xFract="0.24966232"
                           y3="4.24086"
                           yFract="0.50247156"
                           z3="4.1995"
                           zFract="0.1889964"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00508"
                           xFract="-0.0006019"
                           y3="6.36035"
                           yFract="0.75359597"
                           z3="4.23027"
                           zFract="0.19038119"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.14351"
                           xFract="0.25397038"
                           y3="6.36143"
                           yFract="0.75372393"
                           z3="6.31481"
                           zFract="0.28419487"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.04033"
                           xFract="-0.00477844"
                           y3="4.16615"
                           yFract="0.49361967"
                           z3="6.33243"
                           zFract="0.28498785"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33637"
                           xFract="0.75075474"
                           y3="0.02122"
                           yFract="0.00251422"
                           z3="8.3913"
                           zFract="0.37764626"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01003"
                           xFract="0.00118839"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="8.38464"
                           zFract="0.37734653"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21116"
                           xFract="0.49895261"
                           y3="6.36523"
                           yFract="0.75417417"
                           z3="4.18572"
                           zFract="0.18837624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08941"
                           xFract="0.24756043"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="8.57402"
                           zFract="0.38586949"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34429"
                           xFract="0.75169313"
                           y3="2.1359"
                           yFract="0.25306872"
                           z3="6.3877"
                           zFract="0.28747525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00523"
                           xFract="-0.00061967"
                           y3="2.11138"
                           yFract="0.25016351"
                           z3="8.61069"
                           zFract="0.3875198"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34095"
                           xFract="0.75129739"
                           y3="-0.00033"
                           yFract="-0.0000391"
                           z3="4.24983"
                           zFract="0.19126148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3467"
                           xFract="0.75197867"
                           y3="4.21291"
                           yFract="0.49915995"
                           z3="8.61249"
                           zFract="0.38760081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10322"
                           xFract="0.24919668"
                           y3="-0.01398"
                           yFract="-0.0016564"
                           z3="4.18249"
                           zFract="0.18823087"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09671"
                           xFract="0.24842536"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="8.44893"
                           zFract="0.38023987"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22233"
                           xFract="0.50027607"
                           y3="2.1004"
                           yFract="0.24886256"
                           z3="4.23107"
                           zFract="0.19041719"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33475"
                           xFract="0.7505628"
                           y3="4.23187"
                           yFract="0.5014064"
                           z3="4.19992"
                           zFract="0.1890153"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07205"
                           xFract="0.24550355"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="6.36377"
                           zFract="0.28639829"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20762"
                           xFract="0.49853318"
                           y3="2.11758"
                           yFract="0.2508981"
                           z3="8.46968"
                           zFract="0.38117372"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21177"
                           xFract="0.49902488"
                           y3="6.32563"
                           yFract="0.74948223"
                           z3="8.45536"
                           zFract="0.38052925"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03992"
                           xFract="-0.00472986"
                           y3="2.07839"
                           yFract="0.24625474"
                           z3="6.17063"
                           zFract="0.27770612"/>
                     <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="2.12411"
                           xFract="0.2516718"
                           y3="-0.00851"
                           yFract="-0.00100829"
                           z3="6.21878"
                           zFract="0.27987309"/>
                     <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="-0.03986"
                           xFract="-0.00472275"
                           y3="0.00967"
                           yFract="0.00114573"
                           z3="4.15435"
                           zFract="0.18696445"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00488"
                           xFract="-0.0005782"
                           y3="0.03204"
                           yFract="0.00379621"
                           z3="8.45406"
                           zFract="0.38047075"/>
                     <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="2.08089"
                           xFract="0.24655095"
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                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a63" 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 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.01205"
                           xFract="0.00142773"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="4.17619"
                           zFract="0.18794734"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24425"
                           xFract="0.50287322"
                           y3="4.22511"
                           yFract="0.50060545"
                           z3="6.36047"
                           zFract="0.28624977"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01918"
                           xFract="0.00227251"
                           y3="0.02056"
                           yFract="0.00243602"
                           z3="6.33827"
                           zFract="0.28525068"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33572"
                           xFract="0.75067773"
                           y3="6.32179"
                           yFract="0.74902725"
                           z3="6.34001"
                           zFract="0.28532898"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21842"
                           xFract="0.4998128"
                           y3="-0.00287"
                           yFract="-0.00034005"
                           z3="6.35801"
                           zFract="0.28613906"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10698"
                           xFract="0.24964218"
                           y3="4.24217"
                           yFract="0.50262678"
                           z3="4.20842"
                           zFract="0.18939784"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00254"
                           xFract="-0.00030095"
                           y3="6.36026"
                           yFract="0.75358531"
                           z3="4.2289"
                           zFract="0.19031953"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13729"
                           xFract="0.25323341"
                           y3="6.36243"
                           yFract="0.75384242"
                           z3="6.31337"
                           zFract="0.28413006"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.03946"
                           xFract="-0.00467536"
                           y3="4.17111"
                           yFract="0.49420735"
                           z3="6.33589"
                           zFract="0.28514356"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33757"
                           xFract="0.75089692"
                           y3="0.02057"
                           yFract="0.0024372"
                           z3="8.40369"
                           zFract="0.37820387"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01385"
                           xFract="0.001641"
                           y3="6.32618"
                           yFract="0.74954739"
                           z3="8.38713"
                           zFract="0.3774586"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2155"
                           xFract="0.49946682"
                           y3="6.36979"
                           yFract="0.75471445"
                           z3="4.17483"
                           zFract="0.18788614"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09769"
                           xFract="0.24854147"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="8.58852"
                           zFract="0.38652205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34103"
                           xFract="0.75130687"
                           y3="2.14055"
                           yFract="0.25361967"
                           z3="6.39917"
                           zFract="0.28799145"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00751"
                           xFract="-0.00088981"
                           y3="2.11809"
                           yFract="0.25095853"
                           z3="8.61843"
                           zFract="0.38786814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3425"
                           xFract="0.75148104"
                           y3="0.00836"
                           yFract="0.00099052"
                           z3="4.25624"
                           zFract="0.19154995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34653"
                           xFract="0.75195853"
                           y3="4.21127"
                           yFract="0.49896564"
                           z3="8.6197"
                           zFract="0.38792529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10811"
                           xFract="0.24977607"
                           y3="-0.01107"
                           yFract="-0.00131161"
                           z3="4.18134"
                           zFract="0.18817912"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09888"
                           xFract="0.24868246"
                           y3="4.21868"
                           yFract="0.4998436"
                           z3="8.44751"
                           zFract="0.38017597"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22348"
                           xFract="0.50041232"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="4.2362"
                           zFract="0.19064806"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33069"
                           xFract="0.75008175"
                           y3="4.23485"
                           yFract="0.50175948"
                           z3="4.20537"
                           zFract="0.18926058"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06597"
                           xFract="0.24478318"
                           y3="2.08171"
                           yFract="0.2466481"
                           z3="6.37579"
                           zFract="0.28693924"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20229"
                           xFract="0.49790166"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="8.47825"
                           zFract="0.38155941"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21319"
                           xFract="0.49919313"
                           y3="6.32332"
                           yFract="0.74920853"
                           z3="8.44845"
                           zFract="0.38021827"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.06134"
                           xFract="-0.00726777"
                           y3="2.08199"
                           yFract="0.24668128"
                           z3="6.16864"
                           zFract="0.27761656"/>
                     <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="2.12188"
                           xFract="0.25140758"
                           y3="0.00049"
                           yFract="0.00005806"
                           z3="6.21071"
                           zFract="0.2795099"/>
                     <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="-0.04887"
                           xFract="-0.00579028"
                           y3="0.0150"
                           yFract="0.00177725"
                           z3="4.15523"
                           zFract="0.18700405"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00016"
                           xFract="-0.00001896"
                           y3="0.03637"
                           yFract="0.00430924"
                           z3="8.45754"
                           zFract="0.38062736"/>
                     <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="2.09299"
                           xFract="0.2479846"
                           y3="2.1120"
                           yFract="0.25023697"
                           z3="4.1782"
                           zFract="0.1880378"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07156"
                           xFract="0.2454455"
                           y3="2.11037"
                           yFract="0.25004384"
                           z3="8.52497"
                           zFract="0.38366202"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50605213"
                           y3="2.08915"
                           yFract="0.24752962"
                           z3="6.33929"
                           zFract="0.28529658"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33137"
                           xFract="0.75016232"
                           y3="-0.18373"
                           yFract="-0.02176896"
                           z3="6.38677"
                           zFract="0.28743339"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50740521"
                           y3="-0.02203"
                           yFract="-0.00261019"
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                           zFract="0.19372187"/>
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                           x3="4.21571"
                           xFract="0.49949171"
                           y3="0.0217"
                           yFract="0.00257109"
                           z3="8.4513"
                           zFract="0.38034653"/>
                     <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"
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                           x3="6.35714"
                           xFract="0.75321564"
                           y3="2.09009"
                           yFract="0.247641"
                           z3="4.27523"
                           zFract="0.19240459"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.36416"
                           xFract="0.75404739"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="8.48427"
                           zFract="0.38183033"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.02461"
                           xFract="0.00291588"
                           y3="6.33549"
                           yFract="0.75065047"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10094"
                           xFract="0.24892654"
                           y3="4.23266"
                           yFract="0.5015"
                           z3="6.30192"
                           zFract="0.28361476"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0257"
                           xFract="0.00304502"
                           y3="4.23337"
                           yFract="0.50158412"
                           z3="4.2115"
                           zFract="0.18953645"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.00283"
                           xFract="-0.00033531"
                           y3="4.19288"
                           yFract="0.49678673"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </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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                           x3="0.01166"
                           xFract="0.00138152"
                           y3="2.11013"
                           yFract="0.2500154"
                           z3="4.17645"
                           zFract="0.18795905"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24453"
                           xFract="0.5029064"
                           y3="4.22541"
                           yFract="0.500641"
                           z3="6.36128"
                           zFract="0.28628623"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01867"
                           xFract="0.00221209"
                           y3="0.02015"
                           yFract="0.00238744"
                           z3="6.33906"
                           zFract="0.28528623"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33641"
                           xFract="0.75075948"
                           y3="6.31915"
                           yFract="0.74871445"
                           z3="6.34108"
                           zFract="0.28537714"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="a10"
                           x3="4.21925"
                           xFract="0.49991114"
                           y3="-0.00249"
                           yFract="-0.00029502"
                           z3="6.35952"
                           zFract="0.28620702"/>
                     <atom elementType="Mg"
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                           x3="2.10706"
                           xFract="0.24965166"
                           y3="4.2422"
                           yFract="0.50263033"
                           z3="4.2098"
                           zFract="0.18945995"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00229"
                           xFract="-0.00027133"
                           y3="6.36017"
                           yFract="0.75357464"
                           z3="4.22856"
                           zFract="0.19030423"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13628"
                           xFract="0.25311374"
                           y3="6.3626"
                           yFract="0.75386256"
                           z3="6.31328"
                           zFract="0.28412601"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.03945"
                           xFract="-0.00467417"
                           y3="4.17221"
                           yFract="0.49433768"
                           z3="6.33662"
                           zFract="0.28517642"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33763"
                           xFract="0.75090403"
                           y3="0.02054"
                           yFract="0.00243365"
                           z3="8.40573"
                           zFract="0.37829568"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01452"
                           xFract="0.00172038"
                           y3="6.32597"
                           yFract="0.74952251"
                           z3="8.38759"
                           zFract="0.3774793"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21619"
                           xFract="0.49954858"
                           y3="6.37035"
                           yFract="0.75478081"
                           z3="4.17334"
                           zFract="0.18781908"/>
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                           id="a22"
                           x3="2.09916"
                           xFract="0.24871564"
                           y3="-0.0071"
                           yFract="-0.00084123"
                           z3="8.59078"
                           zFract="0.38662376"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34031"
                           xFract="0.75122156"
                           y3="2.1412"
                           yFract="0.25369668"
                           z3="6.40117"
                           zFract="0.28808146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0081"
                           xFract="-0.00095972"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="8.61945"
                           zFract="0.38791404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34271"
                           xFract="0.75150592"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="4.25718"
                           zFract="0.19159226"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34648"
                           xFract="0.75195261"
                           y3="4.21084"
                           yFract="0.49891469"
                           z3="8.62047"
                           zFract="0.38795995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10901"
                           xFract="0.2498827"
                           y3="-0.01059"
                           yFract="-0.00125474"
                           z3="4.18125"
                           zFract="0.18817507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09937"
                           xFract="0.24874052"
                           y3="4.21894"
                           yFract="0.49987441"
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                     <bond atomRefs2="a31 a58" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.01178"
                           xFract="0.00139573"
                           y3="2.11537"
                           yFract="0.25063626"
                           z3="4.17975"
                           zFract="0.18810756"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24441"
                           xFract="0.50289218"
                           y3="4.22937"
                           yFract="0.50111019"
                           z3="6.36335"
                           zFract="0.28637939"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01163"
                           xFract="0.00137796"
                           y3="0.02117"
                           yFract="0.00250829"
                           z3="6.3499"
                           zFract="0.28577408"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33348"
                           xFract="0.75041232"
                           y3="6.33119"
                           yFract="0.750141"
                           z3="6.34686"
                           zFract="0.28563726"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22943"
                           xFract="0.5011173"
                           y3="-0.0019"
                           yFract="-0.00022512"
                           z3="6.36405"
                           zFract="0.28641089"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11121"
                           xFract="0.25014336"
                           y3="4.23844"
                           yFract="0.50218483"
                           z3="4.20798"
                           zFract="0.18937804"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00276"
                           xFract="-0.00032701"
                           y3="6.36045"
                           yFract="0.75360782"
                           z3="4.22448"
                           zFract="0.19012061"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13726"
                           xFract="0.25322986"
                           y3="6.36804"
                           yFract="0.75450711"
                           z3="6.31229"
                           zFract="0.28408146"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.04047"
                           xFract="-0.00479502"
                           y3="4.17681"
                           yFract="0.4948827"
                           z3="6.34057"
                           zFract="0.28535419"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33756"
                           xFract="0.75089573"
                           y3="0.01951"
                           yFract="0.00231161"
                           z3="8.41157"
                           zFract="0.37855851"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01594"
                           xFract="0.00188863"
                           y3="6.3282"
                           yFract="0.74978673"
                           z3="8.39138"
                           zFract="0.37764986"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21886"
                           xFract="0.49986493"
                           y3="6.37132"
                           yFract="0.75489573"
                           z3="4.17647"
                           zFract="0.18795995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10474"
                           xFract="0.24937678"
                           y3="-0.01119"
                           yFract="-0.00132583"
                           z3="8.60079"
                           zFract="0.38707426"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33739"
                           xFract="0.75087559"
                           y3="2.13979"
                           yFract="0.25352962"
                           z3="6.40904"
                           zFract="0.28843564"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01578"
                           xFract="-0.00186967"
                           y3="2.12145"
                           yFract="0.25135664"
                           z3="8.6221"
                           zFract="0.3880333"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34567"
                           xFract="0.75185664"
                           y3="0.01538"
                           yFract="0.00182227"
                           z3="4.26368"
                           zFract="0.19188479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3474"
                           xFract="0.75206161"
                           y3="4.20368"
                           yFract="0.49806635"
                           z3="8.62099"
                           zFract="0.38798335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11396"
                           xFract="0.25046919"
                           y3="-0.00829"
                           yFract="-0.00098223"
                           z3="4.18032"
                           zFract="0.18813321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10314"
                           xFract="0.2491872"
                           y3="4.21839"
                           yFract="0.49980924"
                           z3="8.45373"
                           zFract="0.3804559"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22109"
                           xFract="0.50012915"
                           y3="2.10393"
                           yFract="0.24928081"
                           z3="4.23948"
                           zFract="0.19079568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32868"
                           xFract="0.7498436"
                           y3="4.23875"
                           yFract="0.50222156"
                           z3="4.20796"
                           zFract="0.18937714"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.05926"
                           xFract="0.24398815"
                           y3="2.07837"
                           yFract="0.24625237"
                           z3="6.38522"
                           zFract="0.28736364"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19649"
                           xFract="0.49721445"
                           y3="2.11928"
                           yFract="0.25109953"
                           z3="8.49064"
                           zFract="0.38211701"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21434"
                           xFract="0.49932938"
                           y3="6.32062"
                           yFract="0.74888863"
                           z3="8.43968"
                           zFract="0.37982358"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.08568"
                           xFract="-0.01015166"
                           y3="2.08367"
                           yFract="0.24688033"
                           z3="6.1781"
                           zFract="0.2780423"/>
                     <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="2.12126"
                           xFract="0.25133412"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="6.20436"
                           zFract="0.27922412"/>
                     <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="-0.05934"
                           xFract="-0.00703081"
                           y3="0.02065"
                           yFract="0.00244668"
                           z3="4.15915"
                           zFract="0.18718047"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00464"
                           xFract="0.00054976"
                           y3="0.03277"
                           yFract="0.0038827"
                           z3="8.46126"
                           zFract="0.38079478"/>
                     <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="2.10093"
                           xFract="0.24892536"
                           y3="2.11482"
                           yFract="0.25057109"
                           z3="4.1885"
                           zFract="0.18850135"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.06218"
                           xFract="0.24433412"
                           y3="2.10525"
                           yFract="0.2494372"
                           z3="8.52851"
                           zFract="0.38382133"/>
                     <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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                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a63" 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 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00907"
                           xFract="0.00107464"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="4.18692"
                           zFract="0.18843024"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24311"
                           xFract="0.50273815"
                           y3="4.22881"
                           yFract="0.50104384"
                           z3="6.3654"
                           zFract="0.28647165"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01102"
                           xFract="0.00130569"
                           y3="0.02093"
                           yFract="0.00247986"
                           z3="6.35588"
                           zFract="0.2860432"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33588"
                           xFract="0.75069668"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="6.35072"
                           zFract="0.28581098"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23278"
                           xFract="0.50151422"
                           y3="0.00227"
                           yFract="0.00026896"
                           z3="6.36614"
                           zFract="0.28650495"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11173"
                           xFract="0.25020498"
                           y3="4.23863"
                           yFract="0.50220735"
                           z3="4.20694"
                           zFract="0.18933123"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0002"
                           xFract="-0.0000237"
                           y3="6.36137"
                           yFract="0.75371682"
                           z3="4.22759"
                           zFract="0.19026058"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13782"
                           xFract="0.25329621"
                           y3="6.37112"
                           yFract="0.75487204"
                           z3="6.31277"
                           zFract="0.28410306"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.04046"
                           xFract="-0.00479384"
                           y3="4.18035"
                           yFract="0.49530213"
                           z3="6.34355"
                           zFract="0.2854883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33849"
                           xFract="0.75100592"
                           y3="0.01765"
                           yFract="0.00209123"
                           z3="8.41964"
                           zFract="0.37892169"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01587"
                           xFract="0.00188033"
                           y3="6.32909"
                           yFract="0.74989218"
                           z3="8.39324"
                           zFract="0.37773357"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21958"
                           xFract="0.49995024"
                           y3="6.37111"
                           yFract="0.75487085"
                           z3="4.18214"
                           zFract="0.18821512"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10616"
                           xFract="0.24954502"
                           y3="-0.01261"
                           yFract="-0.00149408"
                           z3="8.6040"
                           zFract="0.38721872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33756"
                           xFract="0.75089573"
                           y3="2.13949"
                           yFract="0.25349408"
                           z3="6.40725"
                           zFract="0.28835509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01988"
                           xFract="-0.00235545"
                           y3="2.12514"
                           yFract="0.25179384"
                           z3="8.62406"
                           zFract="0.38812151"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34839"
                           xFract="0.75217891"
                           y3="0.01906"
                           yFract="0.00225829"
                           z3="4.26592"
                           zFract="0.1919856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35139"
                           xFract="0.75253436"
                           y3="4.19945"
                           yFract="0.49756517"
                           z3="8.61939"
                           zFract="0.38791134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11481"
                           xFract="0.25056991"
                           y3="-0.00812"
                           yFract="-0.00096209"
                           z3="4.17997"
                           zFract="0.18811746"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10248"
                           xFract="0.249109"
                           y3="4.21705"
                           yFract="0.49965047"
                           z3="8.4589"
                           zFract="0.38068857"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21886"
                           xFract="0.49986493"
                           y3="2.10566"
                           yFract="0.24948578"
                           z3="4.24235"
                           zFract="0.19092484"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33033"
                           xFract="0.7500391"
                           y3="4.24206"
                           yFract="0.50261374"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.05538"
                           xFract="0.24352844"
                           y3="2.07848"
                           yFract="0.2462654"
                           z3="6.38826"
                           zFract="0.28750045"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19196"
                           xFract="0.49667773"
                           y3="2.11713"
                           yFract="0.25084479"
                           z3="8.49817"
                           zFract="0.3824559"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="6.31838"
                           yFract="0.74862322"
                           z3="8.43891"
                           zFract="0.37978893"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.09588"
                           xFract="-0.01136019"
                           y3="2.08381"
                           yFract="0.24689692"
                           z3="6.18763"
                           zFract="0.2784712"/>
                     <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="2.12318"
                           xFract="0.25156161"
                           y3="0.01308"
                           yFract="0.00154976"
                           z3="6.20483"
                           zFract="0.27924527"/>
                     <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="-0.06641"
                           xFract="-0.00786848"
                           y3="0.0242"
                           yFract="0.0028673"
                           z3="4.16126"
                           zFract="0.18727543"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00692"
                           xFract="0.00081991"
                           y3="0.02811"
                           yFract="0.00333057"
                           z3="8.4655"
                           zFract="0.3809856"/>
                     <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="2.10336"
                           xFract="0.24921327"
                           y3="2.11075"
                           yFract="0.25008886"
                           z3="4.19315"
                           zFract="0.18871062"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05941"
                           xFract="0.24400592"
                           y3="2.10167"
                           yFract="0.24901303"
                           z3="8.52725"
                           zFract="0.38376463"/>
                     <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="4.30923"
                           xFract="0.51057227"
                           y3="2.09229"
                           yFract="0.24790166"
                           z3="6.35915"
                           zFract="0.28619037"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33362"
                           xFract="0.75042891"
                           y3="-0.17893"
                           yFract="-0.02120024"
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                           zFract="0.28852295"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51081517"
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                           yFract="-0.00353791"
                           z3="4.31992"
                           zFract="0.19441584"/>
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                           xFract="0.50056872"
                           y3="0.02177"
                           yFract="0.00257938"
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                           zFract="0.38110756"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75064455"
                           y3="2.11524"
                           yFract="0.25062085"
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                           zFract="0.19274887"/>
                     <atom elementType="O"
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                           x3="6.36423"
                           xFract="0.75405569"
                           y3="2.09612"
                           yFract="0.24835545"
                           z3="8.49117"
                           zFract="0.38214086"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00313863"
                           y3="6.33447"
                           yFract="0.75052962"
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                           zFract="0.28562736"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10306"
                           xFract="0.24917773"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="6.30412"
                           zFract="0.28371377"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0339"
                           xFract="0.00401659"
                           y3="4.22907"
                           yFract="0.50107464"
                           z3="4.21794"
                           zFract="0.18982628"/>
                     <atom elementType="O"
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                           x3="0.00701"
                           xFract="0.00083057"
                           y3="4.21522"
                           yFract="0.49943365"
                           z3="8.46354"
                           zFract="0.38089739"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           x3="2.00903"
                           xFract="0.23803673"
                           y3="6.33605"
                           yFract="0.75071682"
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                           zFract="0.18992214"/>
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                           x3="2.10924"
                           xFract="0.24990995"
                           y3="6.3324"
                           yFract="0.75028436"
                           z3="8.46201"
                           zFract="0.38082853"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="0.00604"
                           xFract="0.00071564"
                           y3="2.11487"
                           yFract="0.25057701"
                           z3="4.1914"
                           zFract="0.18863186"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24116"
                           xFract="0.50250711"
                           y3="4.22665"
                           yFract="0.50078791"
                           z3="6.36956"
                           zFract="0.28665887"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01235"
                           xFract="0.00146327"
                           y3="0.02073"
                           yFract="0.00245616"
                           z3="6.35832"
                           zFract="0.28615302"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3375"
                           xFract="0.75088863"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="6.35527"
                           zFract="0.28601575"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23399"
                           xFract="0.50165758"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="6.37037"
                           zFract="0.28669532"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11016"
                           xFract="0.25001896"
                           y3="4.24077"
                           yFract="0.5024609"
                           z3="4.20822"
                           zFract="0.18938884"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="6.36418"
                           yFract="0.75404976"
                           z3="4.23175"
                           zFract="0.19044779"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1400"
                           xFract="0.2535545"
                           y3="6.37246"
                           yFract="0.75503081"
                           z3="6.3157"
                           zFract="0.28423492"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.03853"
                           xFract="-0.00456517"
                           y3="4.18192"
                           yFract="0.49548815"
                           z3="6.34608"
                           zFract="0.28560216"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33992"
                           xFract="0.75117536"
                           y3="0.01667"
                           yFract="0.00197512"
                           z3="8.42685"
                           zFract="0.37924617"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01657"
                           xFract="0.00196327"
                           y3="6.32984"
                           yFract="0.74998104"
                           z3="8.39496"
                           zFract="0.37781098"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22048"
                           xFract="0.50005687"
                           y3="6.37192"
                           yFract="0.75496682"
                           z3="4.1872"
                           zFract="0.18844284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10624"
                           xFract="0.2495545"
                           y3="-0.01396"
                           yFract="-0.00165403"
                           z3="8.6038"
                           zFract="0.38720972"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33738"
                           xFract="0.75087441"
                           y3="2.13856"
                           yFract="0.25338389"
                           z3="6.40442"
                           zFract="0.28822772"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02158"
                           xFract="-0.00255687"
                           y3="2.12879"
                           yFract="0.2522263"
                           z3="8.62689"
                           zFract="0.38824887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3488"
                           xFract="0.75222749"
                           y3="0.01923"
                           yFract="0.00227844"
                           z3="4.26743"
                           zFract="0.19205356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35473"
                           xFract="0.75293009"
                           y3="4.19719"
                           yFract="0.49729739"
                           z3="8.61949"
                           zFract="0.38791584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11403"
                           xFract="0.25047749"
                           y3="-0.00781"
                           yFract="-0.00092536"
                           z3="4.18047"
                           zFract="0.18813996"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10119"
                           xFract="0.24895616"
                           y3="4.21701"
                           yFract="0.49964573"
                           z3="8.46226"
                           zFract="0.38083978"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21755"
                           xFract="0.49970972"
                           y3="2.10524"
                           yFract="0.24943602"
                           z3="4.24539"
                           zFract="0.19106166"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33247"
                           xFract="0.75029265"
                           y3="4.24455"
                           yFract="0.50290877"
                           z3="4.21479"
                           zFract="0.18968452"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.05307"
                           xFract="0.24325474"
                           y3="2.08026"
                           yFract="0.2464763"
                           z3="6.38898"
                           zFract="0.28753285"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a31 a58" order="S"/>
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                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.00483"
                           xFract="0.00057227"
                           y3="2.11504"
                           yFract="0.25059716"
                           z3="4.19333"
                           zFract="0.18871872"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24193"
                           xFract="0.50259834"
                           y3="4.22661"
                           yFract="0.50078318"
                           z3="6.3735"
                           zFract="0.28683618"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01478"
                           xFract="0.00175118"
                           y3="0.02213"
                           yFract="0.00262204"
                           z3="6.3611"
                           zFract="0.28627813"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33643"
                           xFract="0.75076185"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="6.35849"
                           zFract="0.28616067"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23398"
                           xFract="0.5016564"
                           y3="0.00592"
                           yFract="0.00070142"
                           z3="6.3756"
                           zFract="0.28693069"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10884"
                           xFract="0.24986256"
                           y3="4.24349"
                           yFract="0.50278318"
                           z3="4.20961"
                           zFract="0.1894514"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="6.36772"
                           yFract="0.75446919"
                           z3="4.23436"
                           zFract="0.19056526"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.14386"
                           xFract="0.25401185"
                           y3="6.37366"
                           yFract="0.75517299"
                           z3="6.31915"
                           zFract="0.28439019"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.03837"
                           xFract="-0.00454621"
                           y3="4.18307"
                           yFract="0.49562441"
                           z3="6.3479"
                           zFract="0.28568407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34181"
                           xFract="0.75139929"
                           y3="0.01778"
                           yFract="0.00210664"
                           z3="8.43267"
                           zFract="0.3795081"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0182"
                           xFract="0.0021564"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="8.39672"
                           zFract="0.37789019"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22205"
                           xFract="0.50024289"
                           y3="6.37287"
                           yFract="0.75507938"
                           z3="4.19182"
                           zFract="0.18865077"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10563"
                           xFract="0.24948223"
                           y3="-0.01497"
                           yFract="-0.0017737"
                           z3="8.60288"
                           zFract="0.38716832"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33689"
                           xFract="0.75081635"
                           y3="2.13853"
                           yFract="0.25338033"
                           z3="6.40356"
                           zFract="0.28818902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0224"
                           xFract="-0.00265403"
                           y3="2.1310"
                           yFract="0.25248815"
                           z3="8.63047"
                           zFract="0.38840999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34719"
                           xFract="0.75203673"
                           y3="0.01789"
                           yFract="0.00211967"
                           z3="4.2680"
                           zFract="0.19207921"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35652"
                           xFract="0.75314218"
                           y3="4.19538"
                           yFract="0.49708294"
                           z3="8.62031"
                           zFract="0.38795275"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="-0.00734"
                           yFract="-0.00086967"
                           z3="4.18177"
                           zFract="0.18819847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10094"
                           xFract="0.24892654"
                           y3="4.21747"
                           yFract="0.49970024"
                           z3="8.46521"
                           zFract="0.38097255"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21728"
                           xFract="0.49967773"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="4.24775"
                           zFract="0.19116787"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33395"
                           xFract="0.75046801"
                           y3="4.24633"
                           yFract="0.50311967"
                           z3="4.21698"
                           zFract="0.18978308"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.05163"
                           xFract="0.24308412"
                           y3="2.08153"
                           yFract="0.24662678"
                           z3="6.3887"
                           zFract="0.28752025"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18929"
                           xFract="0.49636137"
                           y3="2.11225"
                           yFract="0.25026659"
                           z3="8.50653"
                           zFract="0.38283213"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21947"
                           xFract="0.4999372"
                           y3="6.31329"
                           yFract="0.74802014"
                           z3="8.4505"
                           zFract="0.38031053"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.09274"
                           xFract="-0.01098815"
                           y3="2.08716"
                           yFract="0.24729384"
                           z3="6.20385"
                           zFract="0.27920117"/>
                     <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="2.12656"
                           xFract="0.25196209"
                           y3="0.01331"
                           yFract="0.00157701"
                           z3="6.20833"
                           zFract="0.27940279"/>
                     <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="-0.0756"
                           xFract="-0.00895735"
                           y3="0.02724"
                           yFract="0.00322749"
                           z3="4.16351"
                           zFract="0.18737669"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00761"
                           xFract="0.00090166"
                           y3="0.02177"
                           yFract="0.00257938"
                           z3="8.47595"
                           zFract="0.3814559"/>
                     <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="2.10499"
                           xFract="0.2494064"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="4.19357"
                           zFract="0.18872952"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05951"
                           xFract="0.24401777"
                           y3="2.09656"
                           yFract="0.24840758"
                           z3="8.52442"
                           zFract="0.38363726"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.30928"
                           xFract="0.5105782"
                           y3="2.09188"
                           yFract="0.24785308"
                           z3="6.36243"
                           zFract="0.28633798"/>
                     <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="6.33468"
                           xFract="0.7505545"
                           y3="-0.17779"
                           yFract="-0.02106517"
                           z3="6.41963"
                           zFract="0.28891224"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51195142"
                           y3="-0.0304"
                           yFract="-0.0036019"
                           z3="4.32758"
                           zFract="0.19476058"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22471"
                           xFract="0.50055806"
                           y3="0.02122"
                           yFract="0.00251422"
                           z3="8.47453"
                           zFract="0.38139199"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.33523"
                           xFract="0.75061967"
                           y3="2.12026"
                           yFract="0.25121564"
                           z3="4.28026"
                           zFract="0.19263096"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.36107"
                           xFract="0.75368128"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="8.49675"
                           zFract="0.38239199"/>
                     <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"
                           id="a62"
                           x3="0.0320"
                           xFract="0.00379147"
                           y3="6.34133"
                           yFract="0.75134242"
                           z3="6.34789"
                           zFract="0.28568362"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10078"
                           xFract="0.24890758"
                           y3="4.22323"
                           yFract="0.5003827"
                           z3="6.30658"
                           zFract="0.28382448"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.03529"
                           xFract="0.00418128"
                           y3="4.23556"
                           yFract="0.5018436"
                           z3="4.2215"
                           zFract="0.1899865"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.01071"
                           xFract="0.00126896"
                           y3="4.22146"
                           yFract="0.50017299"
                           z3="8.4684"
                           zFract="0.38111611"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.0084"
                           xFract="0.23796209"
                           y3="6.34496"
                           yFract="0.75177251"
                           z3="4.21767"
                           zFract="0.18981413"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.11268"
                           xFract="0.25031754"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="8.46504"
                           zFract="0.3809649"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="6.35017"
                           yFract="0.75238981"
                           z3="6.32865"
                           zFract="0.28481773"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.31177"
                           xFract="0.74784005"
                           y3="4.40496"
                           yFract="0.52191469"
                           z3="6.28032"
                           zFract="0.28264266"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.18581"
                           xFract="0.49594905"
                           y3="4.27427"
                           yFract="0.50643009"
                           z3="4.26362"
                           zFract="0.19188209"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.22196"
                           xFract="0.50023223"
                           y3="4.1916"
                           yFract="0.49663507"
                           z3="8.49558"
                           zFract="0.38233933"/>
                     <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="6.43279"
                           xFract="0.76217891"
                           y3="6.36175"
                           yFract="0.75376185"
                           z3="4.28211"
                           zFract="0.19271422"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.34652"
                           xFract="0.75195735"
                           y3="6.33004"
                           yFract="0.75000474"
                           z3="8.42921"
                           zFract="0.37935239"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a49" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a41" order="S"/>
                     <bond atomRefs2="a1 a66" order="S"/>
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                     <bond atomRefs2="a4 a64" order="S"/>
                     <bond atomRefs2="a5 a78" order="S"/>
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                     <bond atomRefs2="a7 a80" order="S"/>
                     <bond atomRefs2="a7 a79" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a8 a61" order="S"/>
                     <bond atomRefs2="a8 a63" order="S"/>
                     <bond atomRefs2="a8 a66" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
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                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a9 a68" order="S"/>
                     <bond atomRefs2="a10 a56" order="S"/>
                     <bond atomRefs2="a10 a52" order="S"/>
                     <bond atomRefs2="a10 a57" order="S"/>
                     <bond atomRefs2="a10 a54" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a76" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a63" order="S"/>
                     <bond atomRefs2="a11 a66" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a49" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a69" order="S"/>
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                     <bond atomRefs2="a12 a62" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a61" order="S"/>
                     <bond atomRefs2="a13 a71" order="S"/>
                     <bond atomRefs2="a13 a75" order="S"/>
                     <bond atomRefs2="a13 a78" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a62" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a64" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a65" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a63" 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 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.000 0.002 0.003 -0.002 0.006 -0.005 0.002 -0.003 0.005 0.004 -0.001 0.001 0.002 0.002 0.001 0.004 -0.001 0.003 0.000 -0.001 -0.003 -0.005 0.002 -0.005 -0.007 -0.000 -0.004 -0.004 0.001 -0.004 -0.004 0.004 -0.004 0.007 -0.002 -0.004 -0.001 -0.000 -0.002 0.003 0.004 0.006 0.005 0.002 0.001 0.008 0.009 -0.000 0.008 0.003 0.001 -0.002 0.004 0.003 0.001 0.004 -0.000 0.000 0.006 0.003 0.015 0.009 0.009 0.004 0.006 0.009 0.006 0.008 0.009 0.002 0.014 0.007 0.008 0.006 -0.002 0.007 0.005 0.008 0.011 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.001 0.007 0.004 -0.005 0.008 -0.006 0.001 -0.006 0.008 0.010 0.002 0.004 0.003 0.004 0.002 0.006 0.004 0.004 0.002 -0.002 -0.003 -0.000 0.003 -0.001 -0.008 -0.003 -0.001 -0.003 0.002 0.001 0.001 0.008 0.004 0.010 0.002 -0.005 0.001 0.004 0.001 0.004 0.041 0.053 0.161 0.100 0.023 0.172 0.197 -0.023 0.112 0.102 0.034 -0.049 0.114 0.025 0.066 0.166 0.019 0.002 0.056 0.025 0.211 0.121 0.126 0.054 0.085 0.122 0.110 0.113 0.141 0.063 0.182 0.115 0.098 0.051 -0.017 0.122 0.120 0.120 0.117 0.100</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.488 -1.102 1.561 1.436 1.480 1.418 0.935 1.414 1.503 -1.235 0.001 0.002 0.001 0.001 0.001 0.002 0.002 0.001 0.001 -0.001 0.546 0.430 -0.489 0.481 0.423 0.590 0.382 0.588 -0.257 0.104 0.003 0.014 0.015 0.017 0.013 -0.008 0.002 0.011 0.006 0.002 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">1.488 -1.093 1.567 1.429 1.493 1.407 0.938 1.405 1.517 -1.221 0.002 0.006 0.007 0.008 0.004 0.012 0.005 0.008 0.002 -0.004 0.540 0.425 -0.484 0.475 0.409 0.587 0.377 0.582 -0.254 0.101 -0.000 0.025 0.015 0.033 0.014 -0.017 0.002 0.015 0.004 0.009 0.045 0.059 0.167 0.102 0.025 0.180 0.206 -0.024 0.120 0.105 0.035 -0.051 0.118 0.029 0.067 0.170 0.018 0.002 0.062 0.028 0.226 0.130 0.136 0.058 0.091 0.131 0.117 0.121 0.149 0.065 0.197 0.122 0.106 0.058 -0.018 0.128 0.126 0.128 0.128 0.105</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.207</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.614</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.781</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.602</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.93291057</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.92766729</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.93028893</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5937</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1619975E-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="0.00483"
                        xFract="0.00057227"
                        y3="2.11504"
                        yFract="0.25059716"
                        z3="4.19333"
                        zFract="0.18871872"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.24193"
                        xFract="0.50259834"
                        y3="4.22661"
                        yFract="0.50078318"
                        z3="6.3735"
                        zFract="0.28683618"/>
                  <atom elementType="Ni"
                        id="a5"
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                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a19 a70" order="S"/>
                  <bond atomRefs2="a20 a78" order="S"/>
                  <bond atomRefs2="a20 a73" order="S"/>
                  <bond atomRefs2="a20 a75" order="S"/>
                  <bond atomRefs2="a20 a58" order="S"/>
                  <bond atomRefs2="a21 a76" order="S"/>
                  <bond atomRefs2="a21 a71" order="S"/>
                  <bond atomRefs2="a21 a72" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a67" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a80" order="S"/>
                  <bond atomRefs2="a27 a77" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a63" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a75" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a32 a73" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a63" 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 a76" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a35 a79" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a38 a50" 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 a51" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a73" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
