<?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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="0.0000"
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                        y3="4.2200"
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                        xFract="0.5000"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a58" order="S"/>
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                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
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                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a68" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a53" 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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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
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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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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.1109"
                           xFract="0.25010664"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="8.43893"
                           zFract="0.37978983"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11036"
                           xFract="0.25004265"
                           y3="6.32423"
                           yFract="0.74931635"
                           z3="6.3346"
                           zFract="0.28508551"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22233"
                           xFract="0.50027607"
                           y3="0.00063"
                           yFract="0.00007464"
                           z3="6.34011"
                           zFract="0.28533348"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32909"
                           xFract="0.74989218"
                           y3="4.21744"
                           yFract="0.49969668"
                           z3="8.42167"
                           zFract="0.37901305"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="2.10997"
                           yFract="0.24999645"
                           z3="8.42897"
                           zFract="0.37934158"/>
                     <atom elementType="Ni"
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                           x3="0.01038"
                           xFract="0.00122986"
                           y3="6.33049"
                           yFract="0.75005806"
                           z3="4.21658"
                           zFract="0.18976508"/>
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                           x3="6.32666"
                           xFract="0.74960427"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="6.34295"
                           zFract="0.2854613"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3345"
                           xFract="0.75053318"
                           y3="4.22092"
                           yFract="0.500109"
                           z3="4.21706"
                           zFract="0.18978668"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20215"
                           xFract="0.49788507"
                           y3="6.33206"
                           yFract="0.75024408"
                           z3="4.2185"
                           zFract="0.18985149"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20254"
                           xFract="0.49793128"
                           y3="2.10805"
                           yFract="0.24976896"
                           z3="4.22452"
                           zFract="0.19012241"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00184"
                           xFract="-0.00021801"
                           y3="-0.00088"
                           yFract="-0.00010427"
                           z3="6.33246"
                           zFract="0.2849892"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22223"
                           xFract="0.50026422"
                           y3="2.11486"
                           yFract="0.25057583"
                           z3="8.41695"
                           zFract="0.37880063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10862"
                           xFract="0.24983649"
                           y3="-0.00238"
                           yFract="-0.00028199"
                           z3="4.21615"
                           zFract="0.18974572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="4.2235"
                           yFract="0.50041469"
                           z3="4.22394"
                           zFract="0.19009631"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11336"
                           xFract="0.2503981"
                           y3="2.11478"
                           yFract="0.25056635"
                           z3="6.33059"
                           zFract="0.28490504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33335"
                           xFract="0.75039692"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="8.47617"
                           zFract="0.3814658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2156"
                           xFract="0.49947867"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="6.3346"
                           zFract="0.28508551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.01158"
                           xFract="0.00137204"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="4.20664"
                           zFract="0.18931773"/>
                     <atom elementType="Zn"
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                           x3="0.0085"
                           xFract="0.00100711"
                           y3="4.22186"
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11178"
                           xFract="0.2502109"
                           y3="4.21002"
                           yFract="0.49881754"
                           z3="8.43828"
                           zFract="0.37976058"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11071"
                           xFract="0.25008412"
                           y3="6.31864"
                           yFract="0.74865403"
                           z3="6.33944"
                           zFract="0.28530333"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22459"
                           xFract="0.50054384"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="6.35029"
                           zFract="0.28579163"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3282"
                           xFract="0.74978673"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="8.40432"
                           zFract="0.37823222"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00148"
                           xFract="0.00017536"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="8.41869"
                           zFract="0.37887894"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02042"
                           xFract="0.00241943"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="4.21346"
                           zFract="0.18962466"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32342"
                           xFract="0.74922038"
                           y3="2.10258"
                           yFract="0.24912085"
                           z3="6.35588"
                           zFract="0.2860432"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33885"
                           xFract="0.75104858"
                           y3="4.22181"
                           yFract="0.50021445"
                           z3="4.21441"
                           zFract="0.18966742"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18488"
                           xFract="0.49583886"
                           y3="6.33405"
                           yFract="0.75047986"
                           z3="4.21724"
                           zFract="0.18979478"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18564"
                           xFract="0.49592891"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00362"
                           xFract="-0.00042891"
                           y3="-0.00173"
                           yFract="-0.00020498"
                           z3="6.33524"
                           zFract="0.28511431"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2244"
                           xFract="0.50052133"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="8.39505"
                           zFract="0.37781503"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10728"
                           xFract="0.24967773"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="4.21262"
                           zFract="0.18958686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10886"
                           xFract="0.24986493"
                           y3="4.22688"
                           yFract="0.50081517"
                           z3="4.22794"
                           zFract="0.19027633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11662"
                           xFract="0.25078436"
                           y3="2.11941"
                           yFract="0.25111493"
                           z3="6.33157"
                           zFract="0.28494914"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33658"
                           xFract="0.75077962"
                           y3="0.00939"
                           yFract="0.00111256"
                           z3="8.51154"
                           zFract="0.38305761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21134"
                           xFract="0.49897393"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="6.33944"
                           zFract="0.28530333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02278"
                           xFract="0.00269905"
                           y3="2.10922"
                           yFract="0.24990758"
                           z3="4.19392"
                           zFract="0.18874527"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01673"
                           xFract="0.00198223"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="6.34958"
                           zFract="0.28575968"/>
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                           id="a33"
                           x3="4.22618"
                           xFract="0.50073223"
                           y3="6.32133"
                           yFract="0.74897275"
                           z3="8.44559"
                           zFract="0.38008956"/>
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                           x3="6.32671"
                           xFract="0.74961019"
                           y3="6.34208"
                           yFract="0.75143128"
                           z3="6.34306"
                           zFract="0.28546625"/>
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                           id="a35"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="-0.00599"
                           xFract="-0.00070972"
                           y3="6.33057"
                           yFract="0.75006754"
                           z3="8.46248"
                           zFract="0.38084968"/>
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                           xFract="0.24852251"
                           y3="0.0091"
                           yFract="0.0010782"
                           z3="8.45173"
                           zFract="0.38036589"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75017299"
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                           zFract="0.19067777"/>
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                           xFract="0.0000"
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                           z3="2.10979"
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                           xFract="-0.00438389"
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                           yFract="0.24555687"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25028081"
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="8.43822"
                           zFract="0.37975788"/>
                     <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="a3"
                           x3="2.11075"
                           xFract="0.25008886"
                           y3="6.31808"
                           yFract="0.74858768"
                           z3="6.33993"
                           zFract="0.28532538"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22482"
                           xFract="0.50057109"
                           y3="0.0013"
                           yFract="0.00015403"
                           z3="6.35131"
                           zFract="0.28583753"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32811"
                           xFract="0.74977607"
                           y3="4.21472"
                           yFract="0.49937441"
                           z3="8.40257"
                           zFract="0.37815347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="8.41766"
                           zFract="0.37883258"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02143"
                           xFract="0.0025391"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="4.21314"
                           zFract="0.18961026"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32309"
                           xFract="0.74918128"
                           y3="2.10221"
                           yFract="0.24907701"
                           z3="6.35719"
                           zFract="0.28610216"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33929"
                           xFract="0.75110071"
                           y3="4.2219"
                           yFract="0.50022512"
                           z3="4.21414"
                           zFract="0.18965527"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18314"
                           xFract="0.4956327"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="4.21711"
                           zFract="0.18978893"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18394"
                           xFract="0.49572749"
                           y3="2.10597"
                           yFract="0.24952251"
                           z3="4.22955"
                           zFract="0.19034878"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0038"
                           xFract="-0.00045024"
                           y3="-0.00182"
                           yFract="-0.00021564"
                           z3="6.33552"
                           zFract="0.28512691"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="2.12004"
                           yFract="0.25118957"
                           z3="8.39284"
                           zFract="0.37771557"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10714"
                           xFract="0.24966114"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="4.21226"
                           zFract="0.18957066"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="4.22722"
                           yFract="0.50085545"
                           z3="4.22834"
                           zFract="0.19029433"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11695"
                           xFract="0.25082346"
                           y3="2.11988"
                           yFract="0.25117062"
                           z3="6.33167"
                           zFract="0.28495365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33691"
                           xFract="0.75081872"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="8.51511"
                           zFract="0.38321827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21091"
                           xFract="0.49892299"
                           y3="4.21792"
                           yFract="0.49975355"
                           z3="6.33993"
                           zFract="0.28532538"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02391"
                           xFract="0.00283294"
                           y3="2.10918"
                           yFract="0.24990284"
                           z3="4.19263"
                           zFract="0.18868722"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01756"
                           xFract="0.00208057"
                           y3="4.22385"
                           yFract="0.50045616"
                           z3="6.35057"
                           zFract="0.28580423"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22649"
                           xFract="0.50076896"
                           y3="6.3209"
                           yFract="0.7489218"
                           z3="8.44589"
                           zFract="0.38010306"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32655"
                           xFract="0.74959123"
                           y3="6.34268"
                           yFract="0.75150237"
                           z3="6.34373"
                           zFract="0.2854964"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="6.3306"
                           yFract="0.75007109"
                           z3="8.46361"
                           zFract="0.38090054"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09691"
                           xFract="0.24844905"
                           y3="0.00955"
                           yFract="0.00113152"
                           z3="8.45233"
                           zFract="0.38039289"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33154"
                           xFract="0.75018246"
                           y3="-0.00249"
                           yFract="-0.00029502"
                           z3="4.23771"
                           zFract="0.19071602"/>
                     <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="-0.03884"
                           xFract="-0.0046019"
                           y3="2.07063"
                           yFract="0.24533531"
                           z3="6.37105"
                           zFract="0.28672592"/>
                     <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="2.11249"
                           xFract="0.25029502"
                           y3="-0.04617"
                           yFract="-0.00547038"
                           z3="6.31439"
                           zFract="0.28417597"/>
                     <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="-0.00025"
                           xFract="-0.00002962"
                           y3="-0.02729"
                           yFract="-0.00323341"
                           z3="4.24332"
                           zFract="0.1909685"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00351"
                           xFract="0.00041588"
                           y3="0.01206"
                           yFract="0.00142891"
                           z3="8.44543"
                           zFract="0.38008236"/>
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                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
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                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
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                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11368"
                           xFract="0.25043602"
                           y3="4.19832"
                           yFract="0.49743128"
                           z3="8.45323"
                           zFract="0.38043339"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10577"
                           xFract="0.24949882"
                           y3="6.33291"
                           yFract="0.75034479"
                           z3="6.34473"
                           zFract="0.2855414"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22247"
                           xFract="0.50029265"
                           y3="-0.00154"
                           yFract="-0.00018246"
                           z3="6.34097"
                           zFract="0.28537219"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="4.20067"
                           yFract="0.49770972"
                           z3="8.39312"
                           zFract="0.37772817"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="2.11707"
                           yFract="0.25083768"
                           z3="8.42624"
                           zFract="0.37921872"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00921"
                           xFract="0.00109123"
                           y3="6.32937"
                           yFract="0.74992536"
                           z3="4.20355"
                           zFract="0.18917867"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33109"
                           xFract="0.75012915"
                           y3="2.0943"
                           yFract="0.24813981"
                           z3="6.32949"
                           zFract="0.28485554"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33449"
                           xFract="0.75053199"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="4.21216"
                           zFract="0.18956616"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.17813"
                           xFract="0.4950391"
                           y3="6.32898"
                           yFract="0.74987915"
                           z3="4.1986"
                           zFract="0.1889559"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19574"
                           xFract="0.49712559"
                           y3="2.11124"
                           yFract="0.25014692"
                           z3="4.22762"
                           zFract="0.19026193"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="-0.00133"
                           yFract="-0.00015758"
                           z3="6.33786"
                           zFract="0.28523222"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22624"
                           xFract="0.50073934"
                           y3="2.12843"
                           yFract="0.25218365"
                           z3="8.36653"
                           zFract="0.3765315"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10629"
                           xFract="0.24956043"
                           y3="-0.01079"
                           yFract="-0.00127844"
                           z3="4.21289"
                           zFract="0.18959901"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11376"
                           xFract="0.2504455"
                           y3="4.23554"
                           yFract="0.50184123"
                           z3="4.23139"
                           zFract="0.19043159"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11648"
                           xFract="0.25076777"
                           y3="2.11447"
                           yFract="0.25052962"
                           z3="6.34239"
                           zFract="0.28543609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34327"
                           xFract="0.75157227"
                           y3="0.02441"
                           yFract="0.00289218"
                           z3="8.56106"
                           zFract="0.38528623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21595"
                           xFract="0.49952014"
                           y3="4.21945"
                           yFract="0.49993483"
                           z3="6.33301"
                           zFract="0.28501395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0182"
                           xFract="0.0021564"
                           y3="2.11102"
                           yFract="0.25012085"
                           z3="4.19374"
                           zFract="0.18873717"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0172"
                           xFract="0.00203791"
                           y3="4.2233"
                           yFract="0.500391"
                           z3="6.35826"
                           zFract="0.28615032"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22429"
                           xFract="0.50050829"
                           y3="6.31219"
                           yFract="0.74788981"
                           z3="8.43898"
                           zFract="0.37979208"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32277"
                           xFract="0.74914336"
                           y3="6.35235"
                           yFract="0.7526481"
                           z3="6.33115"
                           zFract="0.28493024"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00532"
                           xFract="-0.00063033"
                           y3="6.32514"
                           yFract="0.74942417"
                           z3="8.47491"
                           zFract="0.38140909"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09324"
                           xFract="0.24801422"
                           y3="0.01982"
                           yFract="0.00234834"
                           z3="8.45105"
                           zFract="0.38033528"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32889"
                           xFract="0.74986848"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="4.21293"
                           zFract="0.18960081"/>
                     <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="-0.06496"
                           xFract="-0.00769668"
                           y3="2.06599"
                           yFract="0.24478555"
                           z3="6.36699"
                           zFract="0.2865432"/>
                     <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="2.11708"
                           xFract="0.25083886"
                           y3="-0.07979"
                           yFract="-0.00945379"
                           z3="6.32657"
                           zFract="0.28472412"/>
                     <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="0.00738"
                           xFract="0.00087441"
                           y3="-0.0205"
                           yFract="-0.00242891"
                           z3="4.24209"
                           zFract="0.19091314"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00348"
                           xFract="-0.00041232"
                           y3="0.00489"
                           yFract="0.00057938"
                           z3="8.46208"
                           zFract="0.38083168"/>
                     <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="2.11786"
                           xFract="0.25093128"
                           y3="2.13013"
                           yFract="0.25238507"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11002"
                           xFract="0.25000237"
                           y3="2.15515"
                           yFract="0.25534953"
                           z3="8.47679"
                           zFract="0.3814937"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.5070545"
                           y3="2.02817"
                           yFract="0.2403045"
                           z3="6.32685"
                           zFract="0.28473672"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7498519"
                           y3="0.04288"
                           yFract="0.00508057"
                           z3="6.26656"
                           zFract="0.2820234"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.20918"
                           xFract="0.49871801"
                           y3="-0.00138"
                           yFract="-0.00016351"
                           z3="4.21522"
                           zFract="0.18970387"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.23389"
                           xFract="0.50164573"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="8.44294"
                           zFract="0.3799703"/>
                     <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="6.30133"
                           xFract="0.74660308"
                           y3="2.1567"
                           yFract="0.25553318"
                           z3="4.20939"
                           zFract="0.18944149"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33332"
                           xFract="0.75039336"
                           y3="2.17215"
                           yFract="0.25736374"
                           z3="8.4151"
                           zFract="0.37871737"/>
                     <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="0.03854"
                           xFract="0.00456635"
                           y3="6.37395"
                           yFract="0.75520735"
                           z3="6.29861"
                           zFract="0.2834658"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="8.45452"
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                           y3="6.33418"
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                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.49970616"
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                           x3="4.17771"
                           xFract="0.49498934"
                           y3="6.32853"
                           yFract="0.74982583"
                           z3="4.19701"
                           zFract="0.18888434"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
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                           xFract="0.49724408"
                           y3="2.11169"
                           yFract="0.25020024"
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                           y3="-0.00129"
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                           xFract="0.50075592"
                           y3="2.12915"
                           yFract="0.25226896"
                           z3="8.36428"
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                           xFract="0.2500"
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                           yFract="0.2500"
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                           xFract="0.0000"
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                           yFract="-0.00133768"
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                           zFract="0.18960126"/>
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                           yFract="0.50192536"
                           z3="4.23166"
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                           yFract="0.0030391"
                           z3="8.56499"
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" 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="2.11586"
                           xFract="0.25069431"
                           y3="4.20033"
                           yFract="0.49766943"
                           z3="8.46117"
                           zFract="0.38079073"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10097"
                           xFract="0.24893009"
                           y3="6.33326"
                           yFract="0.75038626"
                           z3="6.35184"
                           zFract="0.28586139"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22868"
                           xFract="0.50102844"
                           y3="-0.00198"
                           yFract="-0.0002346"
                           z3="6.3432"
                           zFract="0.28547255"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32779"
                           xFract="0.74973815"
                           y3="4.2017"
                           yFract="0.49783175"
                           z3="8.40124"
                           zFract="0.37809361"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00074"
                           xFract="0.00008768"
                           y3="2.12071"
                           yFract="0.25126896"
                           z3="8.43035"
                           zFract="0.37940369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00522"
                           xFract="0.00061848"
                           y3="6.32797"
                           yFract="0.74975948"
                           z3="4.20749"
                           zFract="0.18935599"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33529"
                           xFract="0.75062678"
                           y3="2.08815"
                           yFract="0.24741114"
                           z3="6.32868"
                           zFract="0.28481908"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33406"
                           xFract="0.75048104"
                           y3="4.21897"
                           yFract="0.49987796"
                           z3="4.21495"
                           zFract="0.18969172"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.17611"
                           xFract="0.49479976"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="4.19872"
                           zFract="0.1889613"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.1923"
                           xFract="0.49671801"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="4.22826"
                           zFract="0.19029073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00932"
                           xFract="-0.00110427"
                           y3="-0.00366"
                           yFract="-0.00043365"
                           z3="6.34242"
                           zFract="0.28543744"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23226"
                           xFract="0.50145261"
                           y3="2.12993"
                           yFract="0.25236137"
                           z3="8.36464"
                           zFract="0.37644644"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10315"
                           xFract="0.24918839"
                           y3="-0.00905"
                           yFract="-0.00107227"
                           z3="4.21495"
                           zFract="0.18969172"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="4.23468"
                           yFract="0.50173934"
                           z3="4.23672"
                           zFract="0.19067147"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11458"
                           xFract="0.25054265"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="6.34699"
                           zFract="0.28564311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34362"
                           xFract="0.75161374"
                           y3="0.02966"
                           yFract="0.00351422"
                           z3="8.57962"
                           zFract="0.38612151"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21613"
                           xFract="0.49954147"
                           y3="4.22233"
                           yFract="0.50027607"
                           z3="6.33599"
                           zFract="0.28514806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01818"
                           xFract="0.00215403"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="4.1967"
                           zFract="0.18887039"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01901"
                           xFract="0.00225237"
                           y3="4.22448"
                           yFract="0.50053081"
                           z3="6.36425"
                           zFract="0.28641989"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22619"
                           xFract="0.50073341"
                           y3="6.30967"
                           yFract="0.74759123"
                           z3="8.43807"
                           zFract="0.37975113"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32246"
                           xFract="0.74910664"
                           y3="6.3589"
                           yFract="0.75342417"
                           z3="6.33377"
                           zFract="0.28504815"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00803"
                           xFract="-0.00095142"
                           y3="6.32093"
                           yFract="0.74892536"
                           z3="8.48122"
                           zFract="0.38169307"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09555"
                           xFract="0.24828791"
                           y3="0.02137"
                           yFract="0.00253199"
                           z3="8.45465"
                           zFract="0.3804973"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="-0.0009"
                           yFract="-0.00010664"
                           z3="4.21218"
                           zFract="0.18956706"/>
                     <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="-0.07358"
                           xFract="-0.00871801"
                           y3="2.06754"
                           yFract="0.24496919"
                           z3="6.36618"
                           zFract="0.28650675"/>
                     <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="2.11371"
                           xFract="0.25043957"
                           y3="-0.0929"
                           yFract="-0.01100711"
                           z3="6.33712"
                           zFract="0.28519892"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00113744"
                           y3="-0.01663"
                           yFract="-0.00197038"
                           z3="4.23976"
                           zFract="0.19080828"/>
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                           x3="-0.00392"
                           xFract="-0.00046445"
                           y3="0.00453"
                           yFract="0.00053673"
                           z3="8.47258"
                           zFract="0.38130423"/>
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                           id="a48"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25092536"
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                           yFract="0.25339455"
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                           zFract="0.19241044"/>
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                     <bond atomRefs2="a29 a77" order="S"/>
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                     <bond atomRefs2="a29 a64" order="S"/>
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                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11783"
                           xFract="0.25092773"
                           y3="4.2032"
                           yFract="0.49800948"
                           z3="8.46761"
                           zFract="0.38108056"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09674"
                           xFract="0.24842891"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="6.35833"
                           zFract="0.28615347"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23489"
                           xFract="0.50176422"
                           y3="-0.00216"
                           yFract="-0.00025592"
                           z3="6.34621"
                           zFract="0.28560801"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32715"
                           xFract="0.74966232"
                           y3="4.20386"
                           yFract="0.49808768"
                           z3="8.40988"
                           zFract="0.37848245"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00342"
                           xFract="-0.00040521"
                           y3="2.12364"
                           yFract="0.25161611"
                           z3="8.43362"
                           zFract="0.37955086"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00237"
                           xFract="0.00028081"
                           y3="6.32676"
                           yFract="0.74961611"
                           z3="4.21209"
                           zFract="0.18956301"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33869"
                           xFract="0.75102962"
                           y3="2.08286"
                           yFract="0.24678436"
                           z3="6.33019"
                           zFract="0.28488704"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33404"
                           xFract="0.75047867"
                           y3="4.22038"
                           yFract="0.50004502"
                           z3="4.21781"
                           zFract="0.18982043"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.17457"
                           xFract="0.4946173"
                           y3="6.32677"
                           yFract="0.7496173"
                           z3="4.20037"
                           zFract="0.18903555"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18799"
                           xFract="0.49620735"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="4.22903"
                           zFract="0.19032538"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01431"
                           xFract="-0.0016955"
                           y3="-0.00594"
                           yFract="-0.00070379"
                           z3="6.34665"
                           zFract="0.28562781"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23795"
                           xFract="0.50212678"
                           y3="2.13068"
                           yFract="0.25245024"
                           z3="8.36498"
                           zFract="0.37646175"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10018"
                           xFract="0.24883649"
                           y3="-0.00688"
                           yFract="-0.00081517"
                           z3="4.21689"
                           zFract="0.18977903"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10625"
                           xFract="0.24955569"
                           y3="4.23317"
                           yFract="0.50156043"
                           z3="4.24163"
                           zFract="0.19089244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11278"
                           xFract="0.25032938"
                           y3="2.11763"
                           yFract="0.25090403"
                           z3="6.35055"
                           zFract="0.28580333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34343"
                           xFract="0.75159123"
                           y3="0.03354"
                           yFract="0.00397393"
                           z3="8.59379"
                           zFract="0.38675923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="6.33946"
                           zFract="0.28530423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01864"
                           xFract="0.00220853"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="4.19947"
                           zFract="0.18899505"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02079"
                           xFract="0.00246327"
                           y3="4.22567"
                           yFract="0.5006718"
                           z3="6.36941"
                           zFract="0.28665212"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2282"
                           xFract="0.50097156"
                           y3="6.30794"
                           yFract="0.74738626"
                           z3="8.43776"
                           zFract="0.37973717"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32247"
                           xFract="0.74910782"
                           y3="6.36443"
                           yFract="0.75407938"
                           z3="6.33734"
                           zFract="0.28520882"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01074"
                           xFract="-0.00127251"
                           y3="6.3173"
                           yFract="0.74849526"
                           z3="8.48639"
                           zFract="0.38192574"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0981"
                           xFract="0.24859005"
                           y3="0.02201"
                           yFract="0.00260782"
                           z3="8.45825"
                           zFract="0.38065932"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32852"
                           xFract="0.74982464"
                           y3="-0.00163"
                           yFract="-0.00019313"
                           z3="4.21351"
                           zFract="0.18962691"/>
                     <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="-0.07977"
                           xFract="-0.00945142"
                           y3="2.06943"
                           yFract="0.24519313"
                           z3="6.36573"
                           zFract="0.2864865"/>
                     <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="2.11006"
                           xFract="0.25000711"
                           y3="-0.10281"
                           yFract="-0.01218128"
                           z3="6.34632"
                           zFract="0.28561296"/>
                     <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="0.01112"
                           xFract="0.00131754"
                           y3="-0.01343"
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1200"
                           xFract="0.25118483"
                           y3="4.20739"
                           yFract="0.49850592"
                           z3="8.48084"
                           zFract="0.38167597"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09615"
                           xFract="0.248359"
                           y3="6.34563"
                           yFract="0.7518519"
                           z3="6.36774"
                           zFract="0.28657696"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23079"
                           xFract="0.50127844"
                           y3="0.00315"
                           yFract="0.00037322"
                           z3="6.3438"
                           zFract="0.28549955"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32742"
                           xFract="0.74969431"
                           y3="4.20078"
                           yFract="0.49772275"
                           z3="8.41012"
                           zFract="0.37849325"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0069"
                           xFract="-0.00081754"
                           y3="2.12195"
                           yFract="0.25141588"
                           z3="8.4332"
                           zFract="0.37953195"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00545"
                           xFract="0.00064573"
                           y3="6.32869"
                           yFract="0.74984479"
                           z3="4.21792"
                           zFract="0.18982538"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="2.09158"
                           yFract="0.24781754"
                           z3="6.32727"
                           zFract="0.28475563"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33194"
                           xFract="0.75022986"
                           y3="4.21821"
                           yFract="0.49978791"
                           z3="4.22222"
                           zFract="0.1900189"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.16702"
                           xFract="0.49372275"
                           y3="6.3297"
                           yFract="0.74996445"
                           z3="4.20959"
                           zFract="0.1894505"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.1829"
                           xFract="0.49560427"
                           y3="2.11212"
                           yFract="0.25025118"
                           z3="4.22435"
                           zFract="0.19011476"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01484"
                           xFract="-0.00175829"
                           y3="-0.00556"
                           yFract="-0.00065877"
                           z3="6.35732"
                           zFract="0.28610801"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24735"
                           xFract="0.50324052"
                           y3="2.12682"
                           yFract="0.25199289"
                           z3="8.35522"
                           zFract="0.3760225"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09735"
                           xFract="0.24850118"
                           y3="-0.0017"
                           yFract="-0.00020142"
                           z3="4.2297"
                           zFract="0.19035554"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10021"
                           xFract="0.24884005"
                           y3="4.23014"
                           yFract="0.50120142"
                           z3="4.25165"
                           zFract="0.19134338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11651"
                           xFract="0.25077133"
                           y3="2.12348"
                           yFract="0.25159716"
                           z3="6.36149"
                           zFract="0.28629568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34627"
                           xFract="0.75192773"
                           y3="0.03424"
                           yFract="0.00405687"
                           z3="8.60753"
                           zFract="0.38737759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21844"
                           xFract="0.49981517"
                           y3="4.22338"
                           yFract="0.50040047"
                           z3="6.3498"
                           zFract="0.28576958"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02016"
                           xFract="0.00238863"
                           y3="2.11883"
                           yFract="0.25104621"
                           z3="4.19986"
                           zFract="0.1890126"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01727"
                           xFract="0.00204621"
                           y3="4.22324"
                           yFract="0.50038389"
                           z3="6.38162"
                           zFract="0.28720162"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23073"
                           xFract="0.50127133"
                           y3="6.31064"
                           yFract="0.74770616"
                           z3="8.43476"
                           zFract="0.37960216"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31873"
                           xFract="0.74866469"
                           y3="6.35839"
                           yFract="0.75336374"
                           z3="6.34522"
                           zFract="0.28556346"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01312"
                           xFract="-0.0015545"
                           y3="6.31823"
                           yFract="0.74860545"
                           z3="8.49805"
                           zFract="0.3824505"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10082"
                           xFract="0.24891232"
                           y3="0.01855"
                           yFract="0.00219787"
                           z3="8.46584"
                           zFract="0.3810009"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3264"
                           xFract="0.74957346"
                           y3="0.00033"
                           yFract="0.0000391"
                           z3="4.21501"
                           zFract="0.18969442"/>
                     <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="-0.07651"
                           xFract="-0.00906517"
                           y3="2.07084"
                           yFract="0.24536019"
                           z3="6.38125"
                           zFract="0.28718497"/>
                     <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="2.09754"
                           xFract="0.2485237"
                           y3="-0.1184"
                           yFract="-0.01402844"
                           z3="6.36362"
                           zFract="0.28639154"/>
                     <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="0.01392"
                           xFract="0.00164929"
                           y3="-0.01588"
                           yFract="-0.00188152"
                           z3="4.24361"
                           zFract="0.19098155"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00715"
                           xFract="-0.00084716"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="8.49769"
                           zFract="0.38243429"/>
                     <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="2.11783"
                           xFract="0.25092773"
                           y3="2.15556"
                           yFract="0.2553981"
                           z3="4.33896"
                           zFract="0.19527273"/>
                     <atom elementType="O"
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                           x3="2.12053"
                           xFract="0.25124763"
                           y3="2.15884"
                           yFract="0.25578673"
                           z3="8.43183"
                           zFract="0.3794703"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51018839"
                           y3="2.00288"
                           yFract="0.23730806"
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                           zFract="0.28421107"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75095972"
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                           yFract="0.0030237"
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                           zFract="0.2819856"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49645616"
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                           yFract="-0.0000545"
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                           zFract="0.18872187"/>
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                           xFract="0.50320379"
                           y3="0.01444"
                           yFract="0.0017109"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.74665995"
                           y3="2.13975"
                           yFract="0.25352488"
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                           zFract="0.18879388"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3390"
                           xFract="0.75106635"
                           y3="2.18512"
                           yFract="0.25890047"
                           z3="8.41124"
                           zFract="0.37854365"/>
                     <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="0.02746"
                           xFract="0.00325355"
                           y3="6.3634"
                           yFract="0.75395735"
                           z3="6.31502"
                           zFract="0.28420432"/>
                     <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="2.11142"
                           xFract="0.25016825"
                           y3="4.3744"
                           yFract="0.51829384"
                           z3="6.39326"
                           zFract="0.28772547"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25120024"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="8.48459"
                           zFract="0.38184473"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.09276"
                           xFract="0.24795735"
                           y3="6.34236"
                           yFract="0.75146445"
                           z3="6.37513"
                           zFract="0.28690954"/>
                     <atom elementType="Ni"
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                           x3="4.22912"
                           xFract="0.50108057"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="6.34671"
                           zFract="0.28563051"/>
                     <atom elementType="Ni"
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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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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.74974645"
                           y3="4.19513"
                           yFract="0.49705332"
                           z3="8.41063"
                           zFract="0.3785162"/>
                     <atom elementType="Ni"
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                           x3="-0.00746"
                           xFract="-0.00088389"
                           y3="2.11794"
                           yFract="0.25094076"
                           z3="8.4374"
                           zFract="0.37972097"/>
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                           y3="6.32977"
                           yFract="0.74997275"
                           z3="4.21859"
                           zFract="0.18985554"/>
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                           xFract="0.75063744"
                           y3="2.08726"
                           yFract="0.24730569"
                           z3="6.33021"
                           zFract="0.28488794"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.75004739"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="4.21931"
                           zFract="0.18988794"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1639"
                           xFract="0.49335308"
                           y3="6.32876"
                           yFract="0.74985308"
                           z3="4.20944"
                           zFract="0.18944374"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18237"
                           xFract="0.49554147"
                           y3="2.11323"
                           yFract="0.2503827"
                           z3="4.22663"
                           zFract="0.19021737"/>
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                           xFract="-0.00194313"
                           y3="-0.00381"
                           yFract="-0.00045142"
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                           zFract="0.28633933"/>
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                           id="a20"
                           x3="4.24963"
                           xFract="0.50351066"
                           y3="2.12285"
                           yFract="0.25152251"
                           z3="8.35719"
                           zFract="0.37611116"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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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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                           x3="2.09422"
                           xFract="0.24813033"
                           y3="0.00042"
                           yFract="0.00004976"
                           z3="4.23522"
                           zFract="0.19060396"/>
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                           id="a24"
                           x3="2.1013"
                           xFract="0.24896919"
                           y3="4.23262"
                           yFract="0.50149526"
                           z3="4.25813"
                           zFract="0.19163501"/>
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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="a26"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1208"
                           xFract="0.25127962"
                           y3="2.12908"
                           yFract="0.25226066"
                           z3="6.37065"
                           zFract="0.28670792"/>
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                           id="a28"
                           x3="6.34808"
                           xFract="0.75214218"
                           y3="0.03262"
                           yFract="0.00386493"
                           z3="8.60721"
                           zFract="0.38736319"/>
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                           x3="4.21582"
                           xFract="0.49950474"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="6.35267"
                           zFract="0.28589874"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02119"
                           xFract="0.00251066"
                           y3="2.11636"
                           yFract="0.25075355"
                           z3="4.20108"
                           zFract="0.18906751"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11934"
                           xFract="0.25110664"
                           y3="4.20879"
                           yFract="0.4986718"
                           z3="8.48644"
                           zFract="0.38192799"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08993"
                           xFract="0.24762204"
                           y3="6.34992"
                           yFract="0.75236019"
                           z3="6.3829"
                           zFract="0.28725923"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22664"
                           xFract="0.50078673"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="6.35099"
                           zFract="0.28582313"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32794"
                           xFract="0.74975592"
                           y3="4.19724"
                           yFract="0.49730332"
                           z3="8.41404"
                           zFract="0.37866967"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00793"
                           xFract="-0.00093957"
                           y3="2.11558"
                           yFract="0.25066114"
                           z3="8.44393"
                           zFract="0.38001485"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00496"
                           xFract="0.00058768"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="4.22063"
                           zFract="0.18994734"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33643"
                           xFract="0.75076185"
                           y3="2.08733"
                           yFract="0.24731398"
                           z3="6.33425"
                           zFract="0.28506976"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32991"
                           xFract="0.74998934"
                           y3="4.21928"
                           yFract="0.49991469"
                           z3="4.21898"
                           zFract="0.18987309"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.16095"
                           xFract="0.49300355"
                           y3="6.32807"
                           yFract="0.74977133"
                           z3="4.20761"
                           zFract="0.18936139"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.1818"
                           xFract="0.49547393"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="4.23212"
                           zFract="0.19046445"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0151"
                           xFract="-0.0017891"
                           y3="-0.00345"
                           yFract="-0.00040877"
                           z3="6.36678"
                           zFract="0.28653375"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25071"
                           xFract="0.50363863"
                           y3="2.12069"
                           yFract="0.25126659"
                           z3="8.36243"
                           zFract="0.37634698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09315"
                           xFract="0.24800355"
                           y3="0.00117"
                           yFract="0.00013863"
                           z3="4.23793"
                           zFract="0.19072592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="4.23511"
                           yFract="0.50179028"
                           z3="4.26105"
                           zFract="0.19176643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1246"
                           xFract="0.25172986"
                           y3="2.13194"
                           yFract="0.25259953"
                           z3="6.37378"
                           zFract="0.28684878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34761"
                           xFract="0.75208649"
                           y3="0.02868"
                           yFract="0.0033981"
                           z3="8.60495"
                           zFract="0.38726148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21354"
                           xFract="0.4992346"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="6.35281"
                           zFract="0.28590504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02093"
                           xFract="0.00247986"
                           y3="2.11582"
                           yFract="0.25068957"
                           z3="4.20232"
                           zFract="0.18912331"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02048"
                           xFract="0.00242654"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="6.38794"
                           zFract="0.28748605"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23029"
                           xFract="0.50121919"
                           y3="6.31386"
                           yFract="0.74808768"
                           z3="8.44063"
                           zFract="0.37986634"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31626"
                           xFract="0.74837204"
                           y3="6.35065"
                           yFract="0.75244668"
                           z3="6.34228"
                           zFract="0.28543114"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01645"
                           xFract="-0.00194905"
                           y3="6.32104"
                           yFract="0.74893839"
                           z3="8.50971"
                           zFract="0.38297525"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10207"
                           xFract="0.24906043"
                           y3="0.01221"
                           yFract="0.00144668"
                           z3="8.47906"
                           zFract="0.38159586"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32506"
                           xFract="0.74941469"
                           y3="-0.00234"
                           yFract="-0.00027725"
                           z3="4.21968"
                           zFract="0.18990459"/>
                     <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="-0.07957"
                           xFract="-0.00942773"
                           y3="2.07499"
                           yFract="0.2458519"
                           z3="6.3880"
                           zFract="0.28748875"/>
                     <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="2.09852"
                           xFract="0.24863981"
                           y3="-0.12685"
                           yFract="-0.01502962"
                           z3="6.37693"
                           zFract="0.28699055"/>
                     <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="0.01908"
                           xFract="0.00226066"
                           y3="-0.01408"
                           yFract="-0.00166825"
                           z3="4.25715"
                           zFract="0.19159091"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01218"
                           xFract="-0.00144313"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="8.51069"
                           zFract="0.38301935"/>
                     <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="2.1137"
                           xFract="0.25043839"
                           y3="2.16042"
                           yFract="0.25597393"
                           z3="4.37541"
                           zFract="0.19691314"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12372"
                           xFract="0.25162559"
                           y3="2.15673"
                           yFract="0.25553673"
                           z3="8.4151"
                           zFract="0.37871737"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11929"
                           xFract="0.25110071"
                           y3="4.20889"
                           yFract="0.49868365"
                           z3="8.48651"
                           zFract="0.38193114"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08979"
                           xFract="0.24760545"
                           y3="6.35049"
                           yFract="0.75242773"
                           z3="6.38333"
                           zFract="0.28727858"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22649"
                           xFract="0.50076896"
                           y3="0.00386"
                           yFract="0.00045735"
                           z3="6.35124"
                           zFract="0.28583438"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32794"
                           xFract="0.74975592"
                           y3="4.19748"
                           yFract="0.49733175"
                           z3="8.41427"
                           zFract="0.37868002"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00795"
                           xFract="-0.00094194"
                           y3="2.11548"
                           yFract="0.25064929"
                           z3="8.44432"
                           zFract="0.3800324"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00501"
                           xFract="0.0005936"
                           y3="6.3279"
                           yFract="0.74975118"
                           z3="4.22076"
                           zFract="0.1899532"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33642"
                           xFract="0.75076066"
                           y3="2.0874"
                           yFract="0.24732227"
                           z3="6.33449"
                           zFract="0.28508056"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="4.21922"
                           yFract="0.49990758"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.16079"
                           xFract="0.4929846"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="4.20749"
                           zFract="0.18935599"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18177"
                           xFract="0.49547038"
                           y3="2.11447"
                           yFract="0.25052962"
                           z3="4.23247"
                           zFract="0.1904802"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01499"
                           xFract="-0.00177607"
                           y3="-0.00345"
                           yFract="-0.00040877"
                           z3="6.3670"
                           zFract="0.28654365"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25075"
                           xFract="0.50364336"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="8.36276"
                           zFract="0.37636184"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09313"
                           xFract="0.24800118"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="4.23804"
                           zFract="0.19073087"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="4.23525"
                           yFract="0.50180687"
                           z3="4.26115"
                           zFract="0.19177093"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1248"
                           xFract="0.25175355"
                           y3="2.13205"
                           yFract="0.25261256"
                           z3="6.37386"
                           zFract="0.28685239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34755"
                           xFract="0.75207938"
                           y3="0.02843"
                           yFract="0.00336848"
                           z3="8.6048"
                           zFract="0.38725473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="4.21507"
                           yFract="0.49941588"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02089"
                           xFract="0.00247512"
                           y3="2.11582"
                           yFract="0.25068957"
                           z3="4.20239"
                           zFract="0.18912646"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02046"
                           xFract="0.00242417"
                           y3="4.21758"
                           yFract="0.49971327"
                           z3="6.38794"
                           zFract="0.28748605"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23031"
                           xFract="0.50122156"
                           y3="6.31382"
                           yFract="0.74808294"
                           z3="8.44097"
                           zFract="0.37988164"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31627"
                           xFract="0.74837322"
                           y3="6.35041"
                           yFract="0.75241825"
                           z3="6.34231"
                           zFract="0.28543249"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01662"
                           xFract="-0.00196919"
                           y3="6.3210"
                           yFract="0.74893365"
                           z3="8.50998"
                           zFract="0.3829874"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10206"
                           xFract="0.24905924"
                           y3="0.01201"
                           yFract="0.00142299"
                           z3="8.47932"
                           zFract="0.38160756"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32497"
                           xFract="0.74940403"
                           y3="-0.00234"
                           yFract="-0.00027725"
                           z3="4.21974"
                           zFract="0.18990729"/>
                     <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="-0.07969"
                           xFract="-0.00944194"
                           y3="2.07499"
                           yFract="0.2458519"
                           z3="6.38814"
                           zFract="0.28749505"/>
                     <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="2.0987"
                           xFract="0.24866114"
                           y3="-0.12715"
                           yFract="-0.01506517"
                           z3="6.37726"
                           zFract="0.2870054"/>
                     <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="0.01908"
                           xFract="0.00226066"
                           y3="-0.0140"
                           yFract="-0.00165877"
                           z3="4.25754"
                           zFract="0.19160846"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01227"
                           xFract="-0.00145379"
                           y3="0.00771"
                           yFract="0.00091351"
                           z3="8.51086"
                           zFract="0.383027"/>
                     <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="2.11365"
                           xFract="0.25043246"
                           y3="2.16055"
                           yFract="0.25598934"
                           z3="4.37609"
                           zFract="0.19694374"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12371"
                           xFract="0.25162441"
                           y3="2.15661"
                           yFract="0.25552251"
                           z3="8.41522"
                           zFract="0.37872277"/>
                     <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="0.51030332"
                           y3="2.00779"
                           yFract="0.23788981"
                           z3="6.3162"
                           zFract="0.28425743"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75034597"
                           y3="0.02622"
                           yFract="0.00310664"
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                           zFract="0.28223042"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.18913141"/>
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                           yFract="0.00179621"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74635545"
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                           yFract="0.25382938"
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                           zFract="0.18926328"/>
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                           xFract="0.75113744"
                           y3="2.18307"
                           yFract="0.25865758"
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                           xFract="0.0000"
                           y3="6.3300"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00448697"
                           y3="6.36318"
                           yFract="0.75393128"
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                     <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"
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                           x3="2.1109"
                           xFract="0.25010664"
                           y3="4.39551"
                           yFract="0.52079502"
                           z3="6.41109"
                           zFract="0.2885279"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00351659"
                           y3="4.24139"
                           yFract="0.50253436"
                           z3="4.25426"
                           zFract="0.19146085"/>
                     <atom elementType="O"
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                           xFract="-0.00504147"
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                           yFract="0.4963673"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.2464064"
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                           yFract="0.74555213"
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.11921"
                           xFract="0.25109123"
                           y3="4.20903"
                           yFract="0.49870024"
                           z3="8.48661"
                           zFract="0.38193564"/>
                     <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"
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                           x3="2.08959"
                           xFract="0.24758175"
                           y3="6.35126"
                           yFract="0.75251896"
                           z3="6.3839"
                           zFract="0.28730423"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2263"
                           xFract="0.50074645"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="6.35158"
                           zFract="0.28584968"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32793"
                           xFract="0.74975474"
                           y3="4.19779"
                           yFract="0.49736848"
                           z3="8.41457"
                           zFract="0.37869352"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00798"
                           xFract="-0.0009455"
                           y3="2.11534"
                           yFract="0.2506327"
                           z3="8.44484"
                           zFract="0.38005581"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00506"
                           xFract="0.00059953"
                           y3="6.32771"
                           yFract="0.74972867"
                           z3="4.22094"
                           zFract="0.1899613"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33641"
                           xFract="0.75075948"
                           y3="2.08749"
                           yFract="0.24733294"
                           z3="6.3348"
                           zFract="0.28509451"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32989"
                           xFract="0.74998697"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.21903"
                           zFract="0.18987534"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.16058"
                           xFract="0.49295972"
                           y3="6.32799"
                           yFract="0.74976185"
                           z3="4.20732"
                           zFract="0.18934833"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18173"
                           xFract="0.49546564"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="4.23293"
                           zFract="0.1905009"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01483"
                           xFract="-0.00175711"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="6.3673"
                           zFract="0.28655716"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2508"
                           xFract="0.50364929"
                           y3="2.12048"
                           yFract="0.25124171"
                           z3="8.36321"
                           zFract="0.37638209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09309"
                           xFract="0.24799645"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="4.23817"
                           zFract="0.19073672"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="4.23543"
                           yFract="0.5018282"
                           z3="4.26129"
                           zFract="0.19177723"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12507"
                           xFract="0.25178555"
                           y3="2.1322"
                           yFract="0.25263033"
                           z3="6.37396"
                           zFract="0.28685689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34747"
                           xFract="0.75206991"
                           y3="0.0281"
                           yFract="0.00332938"
                           z3="8.6046"
                           zFract="0.38724572"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21326"
                           xFract="0.49920142"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="6.35272"
                           zFract="0.28590099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02085"
                           xFract="0.00247038"
                           y3="2.11582"
                           yFract="0.25068957"
                           z3="4.20248"
                           zFract="0.18913051"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02042"
                           xFract="0.00241943"
                           y3="4.21739"
                           yFract="0.49969076"
                           z3="6.38795"
                           zFract="0.2874865"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23035"
                           xFract="0.5012263"
                           y3="6.31377"
                           yFract="0.74807701"
                           z3="8.44143"
                           zFract="0.37990234"/>
                     <atom elementType="Zn"
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                           x3="6.31629"
                           xFract="0.74837559"
                           y3="6.35008"
                           yFract="0.75237915"
                           z3="6.34235"
                           zFract="0.28543429"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01684"
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a29 a74" order="S"/>
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                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
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                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11752"
                           xFract="0.250891"
                           y3="4.21178"
                           yFract="0.49902607"
                           z3="8.48799"
                           zFract="0.38199775"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09257"
                           xFract="0.24793483"
                           y3="6.34656"
                           yFract="0.75196209"
                           z3="6.39133"
                           zFract="0.28763861"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22678"
                           xFract="0.50080332"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="6.35494"
                           zFract="0.2860009"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="4.19783"
                           yFract="0.49737322"
                           z3="8.42011"
                           zFract="0.37894284"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00805"
                           xFract="-0.00095379"
                           y3="2.11621"
                           yFract="0.25073578"
                           z3="8.44983"
                           zFract="0.38028038"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00666"
                           xFract="0.0007891"
                           y3="6.32742"
                           yFract="0.74969431"
                           z3="4.22574"
                           zFract="0.19017732"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33576"
                           xFract="0.75068246"
                           y3="2.08829"
                           yFract="0.24742773"
                           z3="6.34049"
                           zFract="0.28535059"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32916"
                           xFract="0.74990047"
                           y3="4.21781"
                           yFract="0.49974052"
                           z3="4.22189"
                           zFract="0.19000405"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.15916"
                           xFract="0.49279147"
                           y3="6.3293"
                           yFract="0.74991706"
                           z3="4.20931"
                           zFract="0.18943789"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18129"
                           xFract="0.49541351"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="4.23498"
                           zFract="0.19059316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01539"
                           xFract="-0.00182346"
                           y3="-0.00101"
                           yFract="-0.00011967"
                           z3="6.37095"
                           zFract="0.28672142"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2514"
                           xFract="0.50372038"
                           y3="2.12111"
                           yFract="0.25131635"
                           z3="8.37004"
                           zFract="0.37668947"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09337"
                           xFract="0.24802962"
                           y3="0.0020"
                           yFract="0.00023697"
                           z3="4.23793"
                           zFract="0.19072592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10004"
                           xFract="0.24881991"
                           y3="4.23768"
                           yFract="0.50209479"
                           z3="4.26345"
                           zFract="0.19187444"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12511"
                           xFract="0.25179028"
                           y3="2.13283"
                           yFract="0.25270498"
                           z3="6.38061"
                           zFract="0.28715617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34556"
                           xFract="0.7518436"
                           y3="0.02377"
                           yFract="0.00281635"
                           z3="8.60201"
                           zFract="0.38712916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21077"
                           xFract="0.4989064"
                           y3="4.21258"
                           yFract="0.49912085"
                           z3="6.35167"
                           zFract="0.28585374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02037"
                           xFract="0.00241351"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="4.20462"
                           zFract="0.18922682"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02017"
                           xFract="0.00238981"
                           y3="4.21473"
                           yFract="0.49937559"
                           z3="6.38838"
                           zFract="0.28750585"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22976"
                           xFract="0.5011564"
                           y3="6.31144"
                           yFract="0.74780095"
                           z3="8.44836"
                           zFract="0.38021422"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31525"
                           xFract="0.74825237"
                           y3="6.34859"
                           yFract="0.75220261"
                           z3="6.34489"
                           zFract="0.2855486"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01758"
                           xFract="-0.00208294"
                           y3="6.31852"
                           yFract="0.74863981"
                           z3="8.51613"
                           zFract="0.38326418"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10095"
                           xFract="0.24892773"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="8.48677"
                           zFract="0.38194284"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32272"
                           xFract="0.74913744"
                           y3="-0.00138"
                           yFract="-0.00016351"
                           z3="4.2223"
                           zFract="0.1900225"/>
                     <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="-0.08229"
                           xFract="-0.00975"
                           y3="2.0718"
                           yFract="0.24547393"
                           z3="6.39426"
                           zFract="0.28777048"/>
                     <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="2.10191"
                           xFract="0.24904147"
                           y3="-0.12479"
                           yFract="-0.01478555"
                           z3="6.3823"
                           zFract="0.28723222"/>
                     <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="0.01792"
                           xFract="0.00212322"
                           y3="-0.01415"
                           yFract="-0.00167654"
                           z3="4.26313"
                           zFract="0.19186004"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01428"
                           xFract="-0.00169194"
                           y3="0.00868"
                           yFract="0.00102844"
                           z3="8.51214"
                           zFract="0.38308461"/>
                     <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="2.11411"
                           xFract="0.25048697"
                           y3="2.16376"
                           yFract="0.25636967"
                           z3="4.37942"
                           zFract="0.19709361"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12303"
                           xFract="0.25154384"
                           y3="2.1523"
                           yFract="0.25501185"
                           z3="8.42461"
                           zFract="0.37914536"/>
                     <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="4.30985"
                           xFract="0.51064573"
                           y3="2.0105"
                           yFract="0.2382109"
                           z3="6.32337"
                           zFract="0.28458011"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.32933"
                           xFract="0.74992062"
                           y3="0.02233"
                           yFract="0.00264573"
                           z3="6.27375"
                           zFract="0.28234698"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" 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">0.007 0.001 0.002 0.003 0.006 0.002 0.013 0.006 -0.001 -0.001 0.002 0.000 0.002 0.001 0.001 0.001 -0.001 -0.000 0.001 0.001 0.005 -0.002 -0.003 -0.000 0.000 0.001 0.001 0.005 0.001 -0.004 0.007 -0.005 -0.002 0.009 0.001 0.008 0.006 0.002 -0.002 -0.000 -0.000 0.007 0.005 0.009 0.007 0.010 0.003 -0.000 0.002 0.007 -0.001 0.004 0.007 0.010 0.011 0.011 0.004 0.004 0.005 0.010 0.011 0.009 0.003 0.007 0.003 0.010 0.012 0.007 0.016 0.008 0.005 0.006 0.001 0.013 0.004 0.003 0.008 0.007 0.005 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.016 -0.001 0.000 0.001 0.008 -0.000 0.014 0.011 -0.002 -0.004 0.002 -0.000 0.003 0.003 0.002 0.002 0.001 0.000 0.003 0.003 0.005 -0.001 0.000 0.000 0.001 0.003 0.005 0.003 0.002 -0.003 0.008 0.001 0.000 0.010 0.004 0.009 0.005 0.007 0.000 0.005 0.028 0.091 0.047 0.091 0.131 0.155 0.028 -0.002 0.017 0.047 -0.043 -0.010 0.104 0.119 0.177 0.088 0.048 0.060 0.064 0.116 0.181 0.095 0.040 0.150 0.073 0.168 0.109 0.125 0.231 0.121 0.054 0.049 0.034 0.182 0.077 0.062 0.052 0.112 0.075 0.018</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.258 1.330 1.062 1.253 1.488 0.941 1.168 1.490 1.530 1.192 0.001 -0.000 0.001 0.002 0.001 0.001 0.000 0.000 0.001 0.001 -0.437 0.383 0.512 0.516 0.250 -0.024 -0.317 -0.249 0.036 0.492 0.013 0.012 0.002 0.009 0.011 0.008 -0.001 0.014 0.002 0.018 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">1.281 1.329 1.065 1.258 1.502 0.943 1.195 1.506 1.528 1.187 0.005 -0.001 0.006 0.006 0.004 0.004 0.000 -0.000 0.005 0.005 -0.426 0.381 0.510 0.516 0.252 -0.020 -0.312 -0.240 0.038 0.484 0.027 0.009 0.000 0.027 0.017 0.024 0.010 0.023 0.000 0.024 0.028 0.098 0.052 0.099 0.139 0.165 0.031 -0.002 0.019 0.054 -0.043 -0.006 0.110 0.129 0.188 0.099 0.051 0.065 0.068 0.127 0.192 0.103 0.043 0.157 0.076 0.178 0.121 0.131 0.247 0.129 0.059 0.055 0.035 0.195 0.081 0.066 0.060 0.119 0.080 0.020</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.330</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.490</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.970</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.790</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.04494897</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.03197859</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.03846378</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6457</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1737390E-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="2.11679"
                        xFract="0.2508045"
                        y3="4.21198"
                        yFract="0.49904976"
                        z3="8.49237"
                        zFract="0.38219487"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.09184"
                        xFract="0.24784834"
                        y3="6.35473"
                        yFract="0.75293009"
                        z3="6.39668"
                        zFract="0.28787939"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.22688"
                        xFract="0.50081517"
                        y3="-0.00013"
                        yFract="-0.0000154"
                        z3="6.35907"
                        zFract="0.28618677"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.32923"
                        xFract="0.74990877"
                        y3="4.19619"
                        yFract="0.49717891"
                        z3="8.42335"
                        zFract="0.37908866"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.00772"
                        xFract="-0.00091469"
                        y3="2.11632"
                        yFract="0.25074882"
                        z3="8.45345"
                        zFract="0.38044329"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.00701"
                        xFract="0.00083057"
                        y3="6.33036"
                        yFract="0.75004265"
                        z3="4.2309"
                        zFract="0.19040954"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.33516"
                        xFract="0.75061137"
                        y3="2.08674"
                        yFract="0.24724408"
                        z3="6.34563"
                        zFract="0.28558191"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.32841"
                        xFract="0.74981161"
                        y3="4.21839"
                        yFract="0.49980924"
                        z3="4.22445"
                        zFract="0.19011926"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.15925"
                        xFract="0.49280213"
                        y3="6.33078"
                        yFract="0.75009242"
                        z3="4.21263"
                        zFract="0.18958731"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.18089"
                        xFract="0.49536611"
                        y3="2.11338"
                        yFract="0.25040047"
                        z3="4.23578"
                        zFract="0.19062916"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.01534"
                        xFract="-0.00181754"
                        y3="-0.00061"
                        yFract="-0.00007227"
                        z3="6.37405"
                        zFract="0.28686094"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.25079"
                        xFract="0.5036481"
                        y3="2.12196"
                        yFract="0.25141706"
                        z3="8.37569"
                        zFract="0.37694374"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.09279"
                        xFract="0.2479609"
                        y3="0.00333"
                        yFract="0.00039455"
                        z3="4.23934"
                        zFract="0.19078938"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.09903"
                        xFract="0.24870024"
                        y3="4.23873"
                        yFract="0.50221919"
                        z3="4.26532"
                        zFract="0.1919586"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.12386"
                        xFract="0.25164218"
                        y3="2.1312"
                        yFract="0.25251185"
                        z3="6.38715"
                        zFract="0.2874505"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.34455"
                        xFract="0.75172393"
                        y3="0.0216"
                        yFract="0.00255924"
                        z3="8.60231"
                        zFract="0.38714266"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.20975"
                        xFract="0.49878555"
                        y3="4.21149"
                        yFract="0.49899171"
                        z3="6.35267"
                        zFract="0.28589874"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="0.02109"
                        xFract="0.00249882"
                        y3="2.11469"
                        yFract="0.25055569"
                        z3="4.20655"
                        zFract="0.18931368"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.01895"
                        xFract="0.00224526"
                        y3="4.21381"
                        yFract="0.49926659"
                        z3="6.38988"
                        zFract="0.28757336"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.22869"
                        xFract="0.50102962"
                        y3="6.30987"
                        yFract="0.74761493"
                        z3="8.45471"
                        zFract="0.3805"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.31535"
                        xFract="0.74826422"
                        y3="6.34852"
                        yFract="0.75219431"
                        z3="6.34773"
                        zFract="0.28567642"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="-0.01581"
                        xFract="-0.00187322"
                        y3="6.31802"
                        yFract="0.74858057"
                        z3="8.51985"
                        zFract="0.38343159"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.09967"
                        xFract="0.24877607"
                        y3="0.01051"
                        yFract="0.00124526"
                        z3="8.4924"
                        zFract="0.38219622"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3223"
                        xFract="0.74908768"
                        y3="-0.00092"
                        yFract="-0.000109"
                        z3="4.22408"
                        zFract="0.19010261"/>
                  <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="-0.08327"
                        xFract="-0.00986611"
                        y3="2.07093"
                        yFract="0.24537085"
                        z3="6.39926"
                        zFract="0.2879955"/>
                  <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="2.10366"
                        xFract="0.24924882"
                        y3="-0.12464"
                        yFract="-0.01476777"
                        z3="6.38673"
                        zFract="0.28743159"/>
                  <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="0.01599"
                        xFract="0.00189455"
                        y3="-0.01403"
                        yFract="-0.00166232"
                        z3="4.26394"
                        zFract="0.19189649"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.01736"
                        xFract="-0.00205687"
                        y3="0.00846"
                        yFract="0.00100237"
                        z3="8.51345"
                        zFract="0.38314356"/>
                  <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="2.11407"
                        xFract="0.25048223"
                        y3="2.16572"
                        yFract="0.2566019"
                        z3="4.37932"
                        zFract="0.19708911"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.12267"
                        xFract="0.25150118"
                        y3="2.15106"
                        yFract="0.25486493"
                        z3="8.43311"
                        zFract="0.3795279"/>
                  <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="4.31104"
                        xFract="0.51078673"
                        y3="2.01358"
                        yFract="0.23857583"
                        z3="6.32911"
                        zFract="0.28483843"/>
                  <atom elementType="O"
                        id="a53"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.32897"
                        xFract="0.74987796"
                        y3="0.02007"
                        yFract="0.00237796"
                        z3="6.27614"
                        zFract="0.28245455"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.17985"
                        xFract="0.49524289"
                        y3="0.00258"
                        yFract="0.00030569"
                        z3="4.21535"
                        zFract="0.18970972"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.25582"
                        xFract="0.50424408"
                        y3="0.01459"
                        yFract="0.00172867"
                        z3="8.47037"
                        zFract="0.38120477"/>
                  <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="6.30014"
                        xFract="0.74646209"
                        y3="2.14199"
                        yFract="0.25379028"
                        z3="4.20703"
                        zFract="0.18933528"/>
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      </module>
   </module>
</module>
