<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a17"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a26"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
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                        xFract="0.2500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
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                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a40 a49" order="S"/>
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                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:idipol">
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                  <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">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.7500"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
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                           z3="0.0000"
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                           z3="4.2198"
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                           xFract="0.2500"
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                           z3="6.32959"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
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                           z3="2.10979"
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                           yFract="0.7500"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
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                           xFract="0.0000"
                           y3="2.1100"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00702"
                           xFract="0.00083175"
                           y3="6.32299"
                           yFract="0.74916943"
                           z3="8.41773"
                           zFract="0.37883573"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32964"
                           xFract="0.74995735"
                           y3="4.22267"
                           yFract="0.50031635"
                           z3="4.2057"
                           zFract="0.18927543"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32499"
                           xFract="0.7494064"
                           y3="-0.00113"
                           yFract="-0.00013389"
                           z3="4.20436"
                           zFract="0.18921512"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21881"
                           xFract="0.499859"
                           y3="6.32628"
                           yFract="0.74955924"
                           z3="4.22125"
                           zFract="0.18997525"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10472"
                           xFract="0.24937441"
                           y3="2.11759"
                           yFract="0.25089929"
                           z3="6.32157"
                           zFract="0.2844991"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33492"
                           xFract="0.75058294"
                           y3="6.32474"
                           yFract="0.74937678"
                           z3="6.31911"
                           zFract="0.28438839"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00198"
                           xFract="0.0002346"
                           y3="2.13018"
                           yFract="0.252391"
                           z3="8.40648"
                           zFract="0.37832943"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21792"
                           xFract="0.49975355"
                           y3="2.12831"
                           yFract="0.25216943"
                           z3="8.41257"
                           zFract="0.37860351"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34294"
                           xFract="0.75153318"
                           y3="-0.01929"
                           yFract="-0.00228555"
                           z3="8.41202"
                           zFract="0.37857876"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09732"
                           xFract="0.24849763"
                           y3="-0.01148"
                           yFract="-0.00136019"
                           z3="8.41006"
                           zFract="0.37849055"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22527"
                           xFract="0.50062441"
                           y3="6.31159"
                           yFract="0.74781872"
                           z3="8.4043"
                           zFract="0.37823132"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3388"
                           xFract="0.75104265"
                           y3="2.13334"
                           yFract="0.2527654"
                           z3="6.30776"
                           zFract="0.28387759"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21561"
                           xFract="0.49947986"
                           y3="-0.01444"
                           yFract="-0.0017109"
                           z3="6.30437"
                           zFract="0.28372502"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33962"
                           xFract="0.75113981"
                           y3="4.23009"
                           yFract="0.5011955"
                           z3="8.45009"
                           zFract="0.38029208"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="4.22478"
                           yFract="0.50056635"
                           z3="6.3193"
                           zFract="0.28439694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10883"
                           xFract="0.24986137"
                           y3="6.3228"
                           yFract="0.74914692"
                           z3="6.32599"
                           zFract="0.28469802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11283"
                           xFract="0.25033531"
                           y3="4.22512"
                           yFract="0.50060664"
                           z3="4.21161"
                           zFract="0.1895414"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11415"
                           xFract="0.25049171"
                           y3="-0.00588"
                           yFract="-0.00069668"
                           z3="4.21005"
                           zFract="0.1894712"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.32542"
                           yFract="0.74945735"
                           z3="4.20789"
                           zFract="0.18937399"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22237"
                           xFract="0.50028081"
                           y3="2.1149"
                           yFract="0.25058057"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00475"
                           xFract="0.0005628"
                           y3="-0.00669"
                           yFract="-0.00079265"
                           z3="6.32762"
                           zFract="0.28477138"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09702"
                           xFract="0.24846209"
                           y3="4.23002"
                           yFract="0.5011872"
                           z3="8.42583"
                           zFract="0.37920027"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21287"
                           xFract="0.49915521"
                           y3="4.22968"
                           yFract="0.50114692"
                           z3="6.31127"
                           zFract="0.28403555"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="2.11447"
                           yFract="0.25052962"
                           z3="4.2125"
                           zFract="0.18958146"/>
                     <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="-0.00656"
                           xFract="-0.00077725"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="6.35218"
                           zFract="0.28587669"/>
                     <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="2.13198"
                           xFract="0.25260427"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="6.34753"
                           zFract="0.28566742"/>
                     <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="-0.01892"
                           xFract="-0.00224171"
                           y3="-0.00181"
                           yFract="-0.00021445"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00889"
                           xFract="-0.00105332"
                           y3="0.01605"
                           yFract="0.00190166"
                           z3="8.47838"
                           zFract="0.38156526"/>
                     <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="2.11185"
                           xFract="0.25021919"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="4.23076"
                           zFract="0.19040324"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11157"
                           xFract="0.25018602"
                           y3="2.10055"
                           yFract="0.24888033"
                           z3="8.47014"
                           zFract="0.38119442"/>
                     <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="4.2337"
                           xFract="0.50162322"
                           y3="2.08629"
                           yFract="0.24719076"
                           z3="6.35925"
                           zFract="0.28619487"/>
                     <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="6.30432"
                           xFract="0.74695735"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.34537"
                           zFract="0.28557021"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.5023519"
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                           yFract="-0.00124645"
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                           zFract="0.19028758"/>
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                           xFract="0.50119076"
                           y3="0.0029"
                           yFract="0.0003436"
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                           zFract="0.38089019"/>
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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="0.74980332"
                           y3="2.11185"
                           yFract="0.25021919"
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                           zFract="0.19190864"/>
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                           id="a60"
                           x3="6.3281"
                           xFract="0.74977488"
                           y3="2.08955"
                           yFract="0.24757701"
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                           zFract="0.38033798"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00397986"
                           y3="6.33386"
                           yFract="0.75045735"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13035"
                           xFract="0.25241114"
                           y3="4.20651"
                           yFract="0.49840166"
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                           zFract="0.28424167"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="-0.00349882"
                           y3="4.22165"
                           yFract="0.5001955"
                           z3="4.20677"
                           zFract="0.18932358"/>
                     <atom elementType="O"
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                           x3="-0.00435"
                           xFract="-0.0005154"
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                           yFract="0.4988045"
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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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                     <atom elementType="O"
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                           xFract="0.25161137"
                           y3="6.32046"
                           yFract="0.74886967"
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                           zFract="0.18927543"/>
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                           xFract="0.25089218"
                           y3="6.33446"
                           yFract="0.75052844"
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                           zFract="0.38141809"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
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                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.4">
                  <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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                           xFract="0.00081991"
                           y3="6.32309"
                           yFract="0.74918128"
                           z3="8.41804"
                           zFract="0.37884968"/>
                     <atom elementType="Ni"
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                           x3="6.32964"
                           xFract="0.74995735"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="4.2059"
                           zFract="0.18928443"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32507"
                           xFract="0.74941588"
                           y3="-0.00111"
                           yFract="-0.00013152"
                           z3="4.20458"
                           zFract="0.18922502"/>
                     <atom elementType="Ni"
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                           x3="4.21882"
                           xFract="0.49986019"
                           y3="6.32633"
                           yFract="0.74956517"
                           z3="4.22123"
                           zFract="0.18997435"/>
                     <atom elementType="Ni"
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                           x3="2.10479"
                           xFract="0.2493827"
                           y3="2.11748"
                           yFract="0.25088626"
                           z3="6.32169"
                           zFract="0.2845045"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33485"
                           xFract="0.75057464"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="6.31926"
                           zFract="0.28439514"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="2.12989"
                           yFract="0.25235664"
                           z3="8.40696"
                           zFract="0.37835104"/>
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                           id="a13"
                           x3="4.21795"
                           xFract="0.49975711"
                           y3="2.12805"
                           yFract="0.25213863"
                           z3="8.41295"
                           zFract="0.37862061"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34276"
                           xFract="0.75151185"
                           y3="-0.01901"
                           yFract="-0.00225237"
                           z3="8.41242"
                           zFract="0.37859676"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0975"
                           xFract="0.24851896"
                           y3="-0.01131"
                           yFract="-0.00134005"
                           z3="8.41048"
                           zFract="0.37850945"/>
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                           id="a18"
                           x3="4.2252"
                           xFract="0.50061611"
                           y3="6.31186"
                           yFract="0.74785071"
                           z3="8.40481"
                           zFract="0.37825428"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33867"
                           xFract="0.75102725"
                           y3="2.1330"
                           yFract="0.25272512"
                           z3="6.30807"
                           zFract="0.28389154"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21567"
                           xFract="0.49948697"
                           y3="-0.01423"
                           yFract="-0.00168602"
                           z3="6.30473"
                           zFract="0.28374122"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33948"
                           xFract="0.75112322"
                           y3="4.22995"
                           yFract="0.50117891"
                           z3="8.44994"
                           zFract="0.38028533"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00376"
                           xFract="0.0004455"
                           y3="4.22471"
                           yFract="0.50055806"
                           z3="6.31945"
                           zFract="0.28440369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10885"
                           xFract="0.24986374"
                           y3="6.3229"
                           yFract="0.74915877"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11279"
                           xFract="0.25033057"
                           y3="4.22505"
                           yFract="0.50059834"
                           z3="4.21173"
                           zFract="0.1895468"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11409"
                           xFract="0.2504846"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="4.21019"
                           zFract="0.1894775"/>
                     <atom elementType="Zn"
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                           x3="0.00128"
                           xFract="0.00015166"
                           y3="6.32549"
                           yFract="0.74946564"
                           z3="4.20806"
                           zFract="0.18938164"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22233"
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                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a48" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.00525"
                           xFract="0.00062204"
                           y3="6.31477"
                           yFract="0.7481955"
                           z3="8.40168"
                           zFract="0.37811341"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3243"
                           xFract="0.74932464"
                           y3="4.22402"
                           yFract="0.5004763"
                           z3="4.21249"
                           zFract="0.18958101"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31641"
                           xFract="0.74838981"
                           y3="-0.00217"
                           yFract="-0.00025711"
                           z3="4.2067"
                           zFract="0.18932043"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22249"
                           xFract="0.50029502"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="4.23616"
                           zFract="0.19064626"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11419"
                           xFract="0.25049645"
                           y3="2.12469"
                           yFract="0.25174052"
                           z3="6.34831"
                           zFract="0.28570252"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32949"
                           xFract="0.74993957"
                           y3="6.31434"
                           yFract="0.74814455"
                           z3="6.34311"
                           zFract="0.2854685"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01047"
                           xFract="-0.00124052"
                           y3="2.14876"
                           yFract="0.25459242"
                           z3="8.3886"
                           zFract="0.37752475"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2314"
                           xFract="0.50135071"
                           y3="2.13798"
                           yFract="0.25331517"
                           z3="8.3995"
                           zFract="0.3780153"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34597"
                           xFract="0.75189218"
                           y3="-0.02427"
                           yFract="-0.00287559"
                           z3="8.39722"
                           zFract="0.37791269"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09396"
                           xFract="0.24809953"
                           y3="-0.02288"
                           yFract="-0.0027109"
                           z3="8.39553"
                           zFract="0.37783663"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23251"
                           xFract="0.50148223"
                           y3="6.29659"
                           yFract="0.74604147"
                           z3="8.38703"
                           zFract="0.3774541"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33799"
                           xFract="0.75094668"
                           y3="2.15309"
                           yFract="0.25510545"
                           z3="6.32929"
                           zFract="0.28484653"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22565"
                           xFract="0.50066943"
                           y3="-0.01589"
                           yFract="-0.0018827"
                           z3="6.31071"
                           zFract="0.28401035"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34522"
                           xFract="0.75180332"
                           y3="4.22823"
                           yFract="0.50097512"
                           z3="8.52166"
                           zFract="0.38351305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00553"
                           xFract="-0.00065521"
                           y3="4.22491"
                           yFract="0.50058175"
                           z3="6.3403"
                           zFract="0.28534203"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11407"
                           xFract="0.25048223"
                           y3="6.31086"
                           yFract="0.74773223"
                           z3="6.34222"
                           zFract="0.28542844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11684"
                           xFract="0.25081043"
                           y3="4.23144"
                           yFract="0.50135545"
                           z3="4.19988"
                           zFract="0.1890135"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12157"
                           xFract="0.25137085"
                           y3="-0.01434"
                           yFract="-0.00169905"
                           z3="4.20502"
                           zFract="0.18924482"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="6.3202"
                           yFract="0.74883886"
                           z3="4.18794"
                           zFract="0.18847615"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2313"
                           xFract="0.50133886"
                           y3="2.11823"
                           yFract="0.25097512"
                           z3="4.22018"
                           zFract="0.18992709"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00729"
                           xFract="-0.00086374"
                           y3="-0.00576"
                           yFract="-0.00068246"
                           z3="6.36011"
                           zFract="0.28623357"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09046"
                           xFract="0.24768483"
                           y3="4.23838"
                           yFract="0.50217773"
                           z3="8.43719"
                           zFract="0.37971152"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2219"
                           xFract="0.50022512"
                           y3="4.22933"
                           yFract="0.50110545"
                           z3="6.33545"
                           zFract="0.28512376"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01079"
                           xFract="-0.00127844"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="4.21601"
                           zFract="0.18973942"/>
                     <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="0.01271"
                           xFract="0.00150592"
                           y3="2.10862"
                           yFract="0.24983649"
                           z3="6.34929"
                           zFract="0.28574662"/>
                     <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="2.15522"
                           xFract="0.25535782"
                           y3="0.03295"
                           yFract="0.00390403"
                           z3="6.34578"
                           zFract="0.28558866"/>
                     <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="-0.04587"
                           xFract="-0.00543483"
                           y3="-0.01099"
                           yFract="-0.00130213"
                           z3="4.20942"
                           zFract="0.18944284"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00032"
                           xFract="-0.00003791"
                           y3="0.01619"
                           yFract="0.00191825"
                           z3="8.51505"
                           zFract="0.38321557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a18 a70" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="6.32064"
                           yFract="0.748891"
                           z3="8.4185"
                           zFract="0.37887039"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31895"
                           xFract="0.74869076"
                           y3="4.22936"
                           yFract="0.501109"
                           z3="4.19209"
                           zFract="0.18866292"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31746"
                           xFract="0.74851422"
                           y3="-0.0051"
                           yFract="-0.00060427"
                           z3="4.21663"
                           zFract="0.18976733"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2272"
                           xFract="0.50085308"
                           y3="6.32646"
                           yFract="0.74958057"
                           z3="4.24024"
                           zFract="0.19082988"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12248"
                           xFract="0.25147867"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="6.36225"
                           zFract="0.28632988"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="6.3171"
                           yFract="0.74847156"
                           z3="6.34765"
                           zFract="0.28567282"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00625"
                           xFract="-0.00074052"
                           y3="2.14324"
                           yFract="0.25393839"
                           z3="8.41082"
                           zFract="0.37852475"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22858"
                           xFract="0.50101659"
                           y3="2.12112"
                           yFract="0.25131754"
                           z3="8.42012"
                           zFract="0.37894329"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33722"
                           xFract="0.75085545"
                           y3="-0.01958"
                           yFract="-0.00231991"
                           z3="8.41127"
                           zFract="0.378545"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10363"
                           xFract="0.24924526"
                           y3="-0.01901"
                           yFract="-0.00225237"
                           z3="8.41823"
                           zFract="0.37885824"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22961"
                           xFract="0.50113863"
                           y3="6.3105"
                           yFract="0.74768957"
                           z3="8.40513"
                           zFract="0.37826868"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33386"
                           xFract="0.75045735"
                           y3="2.15091"
                           yFract="0.25484716"
                           z3="6.34678"
                           zFract="0.28563366"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22897"
                           xFract="0.5010628"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="6.32705"
                           zFract="0.28474572"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34457"
                           xFract="0.7517263"
                           y3="4.22504"
                           yFract="0.50059716"
                           z3="8.5574"
                           zFract="0.38512151"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01175"
                           xFract="-0.00139218"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="6.35653"
                           zFract="0.28607246"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11416"
                           xFract="0.25049289"
                           y3="6.31059"
                           yFract="0.74770024"
                           z3="6.34757"
                           zFract="0.28566922"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11831"
                           xFract="0.2509846"
                           y3="4.2302"
                           yFract="0.50120853"
                           z3="4.19812"
                           zFract="0.18893429"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12167"
                           xFract="0.2513827"
                           y3="-0.0111"
                           yFract="-0.00131517"
                           z3="4.21499"
                           zFract="0.18969352"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00318"
                           xFract="-0.00037678"
                           y3="6.32312"
                           yFract="0.74918483"
                           z3="4.19203"
                           zFract="0.18866022"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23069"
                           xFract="0.50126659"
                           y3="2.11588"
                           yFract="0.25069668"
                           z3="4.23372"
                           zFract="0.19053645"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01146"
                           xFract="-0.00135782"
                           y3="-0.0046"
                           yFract="-0.00054502"
                           z3="6.37253"
                           zFract="0.28679253"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0915"
                           xFract="0.24780806"
                           y3="4.23635"
                           yFract="0.5019372"
                           z3="8.45792"
                           zFract="0.38064446"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22752"
                           xFract="0.500891"
                           y3="4.22568"
                           yFract="0.50067299"
                           z3="6.35864"
                           zFract="0.28616742"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00933"
                           xFract="-0.00110545"
                           y3="2.11665"
                           yFract="0.25078791"
                           z3="4.2233"
                           zFract="0.19006751"/>
                     <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="0.0190"
                           xFract="0.00225118"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="6.33708"
                           zFract="0.28519712"/>
                     <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="2.1406"
                           xFract="0.25362559"
                           y3="0.0274"
                           yFract="0.00324645"
                           z3="6.33126"
                           zFract="0.28493519"/>
                     <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="-0.04807"
                           xFract="-0.0056955"
                           y3="-0.01698"
                           yFract="-0.00201185"
                           z3="4.21005"
                           zFract="0.1894712"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00129"
                           xFract="-0.00015284"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="8.50232"
                           zFract="0.38264266"/>
                     <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="2.12156"
                           xFract="0.25136967"
                           y3="2.09301"
                           yFract="0.24798697"
                           z3="4.2333"
                           zFract="0.19051755"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10058"
                           xFract="0.24888389"
                           y3="2.10301"
                           yFract="0.2491718"
                           z3="8.47574"
                           zFract="0.38144644"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21236"
                           xFract="0.49909479"
                           y3="2.06277"
                           yFract="0.24440403"
                           z3="6.34626"
                           zFract="0.28561026"/>
                     <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="6.3041"
                           xFract="0.74693128"
                           y3="0.00977"
                           yFract="0.00115758"
                           z3="6.31747"
                           zFract="0.28431458"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a56"
                           x3="4.26546"
                           xFract="0.50538626"
                           y3="-0.0390"
                           yFract="-0.00462085"
                           z3="4.20956"
                           zFract="0.18944914"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22263"
                           xFract="0.50031161"
                           y3="-0.01995"
                           yFract="-0.00236374"
                           z3="8.47125"
                           zFract="0.38124437"/>
                     <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="6.32128"
                           xFract="0.74896682"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="4.2821"
                           zFract="0.19271377"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34203"
                           xFract="0.75142536"
                           y3="2.10456"
                           yFract="0.24935545"
                           z3="8.43453"
                           zFract="0.37959181"/>
                     <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="-0.10428"
                           xFract="-0.01235545"
                           y3="6.32144"
                           yFract="0.74898578"
                           z3="6.34657"
                           zFract="0.28562421"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.5000"
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                           yFract="0.2539218"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="6.30834"
                           yFract="0.74743365"
                           z3="8.41055"
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                           y3="-0.00884"
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                           zFract="0.28452565"/>
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                           y3="4.2200"
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                           xFract="0.0000"
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                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a66" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00614"
                           xFract="0.00072749"
                           y3="6.3212"
                           yFract="0.74895735"
                           z3="8.42906"
                           zFract="0.37934563"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31718"
                           xFract="0.74848104"
                           y3="4.23224"
                           yFract="0.50145024"
                           z3="4.17517"
                           zFract="0.18790144"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32166"
                           xFract="0.74901185"
                           y3="-0.00509"
                           yFract="-0.00060308"
                           z3="4.21746"
                           zFract="0.18980468"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="4.24091"
                           zFract="0.19086004"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11839"
                           xFract="0.25099408"
                           y3="2.11027"
                           yFract="0.25003199"
                           z3="6.3517"
                           zFract="0.28585509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3226"
                           xFract="0.74912322"
                           y3="6.30876"
                           yFract="0.74748341"
                           z3="6.33762"
                           zFract="0.28522142"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0011"
                           xFract="0.00013033"
                           y3="2.14297"
                           yFract="0.2539064"
                           z3="8.41846"
                           zFract="0.37886859"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22271"
                           xFract="0.50032109"
                           y3="2.12291"
                           yFract="0.25152962"
                           z3="8.43321"
                           zFract="0.3795324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34308"
                           xFract="0.75154976"
                           y3="-0.02291"
                           yFract="-0.00271445"
                           z3="8.41726"
                           zFract="0.37881458"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10012"
                           xFract="0.24882938"
                           y3="-0.02135"
                           yFract="-0.00252962"
                           z3="8.42656"
                           zFract="0.37923312"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22689"
                           xFract="0.50081635"
                           y3="6.30619"
                           yFract="0.74717891"
                           z3="8.41593"
                           zFract="0.37875473"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33828"
                           xFract="0.75098104"
                           y3="2.16002"
                           yFract="0.25592654"
                           z3="6.3353"
                           zFract="0.28511701"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22953"
                           xFract="0.50112915"
                           y3="-0.01031"
                           yFract="-0.00122156"
                           z3="6.31731"
                           zFract="0.28430738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34094"
                           xFract="0.75129621"
                           y3="4.22517"
                           yFract="0.50061256"
                           z3="8.59112"
                           zFract="0.38663906"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01802"
                           xFract="-0.00213507"
                           y3="4.23529"
                           yFract="0.50181161"
                           z3="6.37203"
                           zFract="0.28677003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11049"
                           xFract="0.25005806"
                           y3="6.30504"
                           yFract="0.74704265"
                           z3="6.34377"
                           zFract="0.2854982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12048"
                           xFract="0.25124171"
                           y3="4.22735"
                           yFract="0.50087085"
                           z3="4.20323"
                           zFract="0.18916427"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11743"
                           xFract="0.25088033"
                           y3="-0.00774"
                           yFract="-0.00091706"
                           z3="4.22048"
                           zFract="0.18994059"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00395"
                           xFract="-0.00046801"
                           y3="6.32496"
                           yFract="0.74940284"
                           z3="4.20105"
                           zFract="0.18906616"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22817"
                           xFract="0.50096801"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="4.23899"
                           zFract="0.19077363"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01017"
                           xFract="-0.00120498"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="6.37118"
                           zFract="0.28673177"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09449"
                           xFract="0.24816232"
                           y3="4.23606"
                           yFract="0.50190284"
                           z3="8.47338"
                           zFract="0.38134023"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23324"
                           xFract="0.50156872"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="6.38136"
                           zFract="0.28718992"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="2.11591"
                           yFract="0.25070024"
                           z3="4.23062"
                           zFract="0.19039694"/>
                     <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="0.02386"
                           xFract="0.00282701"
                           y3="2.1237"
                           yFract="0.25162322"
                           z3="6.34937"
                           zFract="0.28575023"/>
                     <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="2.13193"
                           xFract="0.25259834"
                           y3="0.01063"
                           yFract="0.00125948"
                           z3="6.34781"
                           zFract="0.28568002"/>
                     <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="-0.04677"
                           xFract="-0.00554147"
                           y3="-0.01931"
                           yFract="-0.00228791"
                           z3="4.21066"
                           zFract="0.18949865"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0025"
                           xFract="-0.00029621"
                           y3="0.01065"
                           yFract="0.00126185"
                           z3="8.50151"
                           zFract="0.38260621"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
                           x3="2.12632"
                           xFract="0.25193365"
                           y3="2.09161"
                           yFract="0.24782109"
                           z3="4.22972"
                           zFract="0.19035644"/>
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                           id="a50"
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                           xFract="0.24972749"
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                           yFract="0.24888744"
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                           zFract="0.38181908"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.00615"
                           xFract="0.00072867"
                           y3="6.32084"
                           yFract="0.74891469"
                           z3="8.42811"
                           zFract="0.37930288"/>
                     <atom elementType="Ni"
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                           x3="6.31713"
                           xFract="0.74847512"
                           y3="4.23059"
                           yFract="0.50125474"
                           z3="4.17561"
                           zFract="0.18792124"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="-0.00298"
                           yFract="-0.00035308"
                           z3="4.21808"
                           zFract="0.18983258"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2266"
                           xFract="0.50078199"
                           y3="6.32204"
                           yFract="0.74905687"
                           z3="4.24306"
                           zFract="0.1909568"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12036"
                           xFract="0.25122749"
                           y3="2.11305"
                           yFract="0.25036137"
                           z3="6.35396"
                           zFract="0.2859568"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32046"
                           xFract="0.74886967"
                           y3="6.30949"
                           yFract="0.74756991"
                           z3="6.34054"
                           zFract="0.28535284"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="2.14313"
                           yFract="0.25392536"
                           z3="8.41789"
                           zFract="0.37884293"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22466"
                           xFract="0.50055213"
                           y3="2.11943"
                           yFract="0.2511173"
                           z3="8.43393"
                           zFract="0.37956481"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34309"
                           xFract="0.75155095"
                           y3="-0.02144"
                           yFract="-0.00254028"
                           z3="8.41571"
                           zFract="0.37874482"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10112"
                           xFract="0.24894787"
                           y3="-0.02269"
                           yFract="-0.00268839"
                           z3="8.42633"
                           zFract="0.37922277"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22741"
                           xFract="0.50087796"
                           y3="6.3078"
                           yFract="0.74736967"
                           z3="8.41761"
                           zFract="0.37883033"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33879"
                           xFract="0.75104147"
                           y3="2.16111"
                           yFract="0.25605569"
                           z3="6.3341"
                           zFract="0.28506301"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2326"
                           xFract="0.50149289"
                           y3="-0.0110"
                           yFract="-0.00130332"
                           z3="6.31997"
                           zFract="0.28442709"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="4.22194"
                           yFract="0.50022986"
                           z3="8.60122"
                           zFract="0.38709361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0196"
                           xFract="-0.00232227"
                           y3="4.23653"
                           yFract="0.50195853"
                           z3="6.3786"
                           zFract="0.28706571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1099"
                           xFract="0.24998815"
                           y3="6.30093"
                           yFract="0.74655569"
                           z3="6.34325"
                           zFract="0.2854748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="4.22735"
                           yFract="0.50087085"
                           z3="4.20574"
                           zFract="0.18927723"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11601"
                           xFract="0.25071209"
                           y3="-0.01043"
                           yFract="-0.00123578"
                           z3="4.22082"
                           zFract="0.1899559"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00137"
                           xFract="-0.00016232"
                           y3="6.32151"
                           yFract="0.74899408"
                           z3="4.20094"
                           zFract="0.18906121"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22904"
                           xFract="0.50107109"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="4.24217"
                           zFract="0.19091674"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01139"
                           xFract="-0.00134953"
                           y3="-0.00643"
                           yFract="-0.00076185"
                           z3="6.37147"
                           zFract="0.28674482"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09474"
                           xFract="0.24819194"
                           y3="4.23521"
                           yFract="0.50180213"
                           z3="8.47628"
                           zFract="0.38147075"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23691"
                           xFract="0.50200355"
                           y3="4.22439"
                           yFract="0.50052014"
                           z3="6.3852"
                           zFract="0.28736274"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00654"
                           xFract="-0.00077488"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="4.23178"
                           zFract="0.19044914"/>
                     <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="0.02649"
                           xFract="0.00313863"
                           y3="2.13001"
                           yFract="0.25237085"
                           z3="6.35338"
                           zFract="0.28593069"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
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                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
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                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
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                     <bond atomRefs2="a26 a66" order="S"/>
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
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                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00835"
                           xFract="0.00098934"
                           y3="6.32158"
                           yFract="0.74900237"
                           z3="8.43059"
                           zFract="0.37941449"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31297"
                           xFract="0.74798223"
                           y3="4.2306"
                           yFract="0.50125592"
                           z3="4.17016"
                           zFract="0.18767597"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32066"
                           xFract="0.74889336"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22613"
                           xFract="0.5007263"
                           y3="6.31949"
                           yFract="0.74875474"
                           z3="4.24595"
                           zFract="0.19108686"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12183"
                           xFract="0.25140166"
                           y3="2.11382"
                           yFract="0.25045261"
                           z3="6.36268"
                           zFract="0.28634923"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31847"
                           xFract="0.74863389"
                           y3="6.31106"
                           yFract="0.74775592"
                           z3="6.34576"
                           zFract="0.28558776"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00227"
                           xFract="0.00026896"
                           y3="2.14228"
                           yFract="0.25382464"
                           z3="8.4223"
                           zFract="0.3790414"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2260"
                           xFract="0.5007109"
                           y3="2.11514"
                           yFract="0.250609"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34484"
                           xFract="0.75175829"
                           y3="-0.01948"
                           yFract="-0.00230806"
                           z3="8.41846"
                           zFract="0.37886859"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10141"
                           xFract="0.24898223"
                           y3="-0.02452"
                           yFract="-0.00290521"
                           z3="8.42973"
                           zFract="0.37937579"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22651"
                           xFract="0.50077133"
                           y3="6.30951"
                           yFract="0.74757227"
                           z3="8.42277"
                           zFract="0.37906256"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34031"
                           xFract="0.75122156"
                           y3="2.16121"
                           yFract="0.25606754"
                           z3="6.33748"
                           zFract="0.28521512"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23202"
                           xFract="0.50142417"
                           y3="-0.01341"
                           yFract="-0.00158886"
                           z3="6.32662"
                           zFract="0.28472637"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34249"
                           xFract="0.75147986"
                           y3="4.21748"
                           yFract="0.49970142"
                           z3="8.61566"
                           zFract="0.38774347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02181"
                           xFract="-0.00258412"
                           y3="4.23738"
                           yFract="0.50205924"
                           z3="6.38983"
                           zFract="0.28757111"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11019"
                           xFract="0.25002251"
                           y3="6.29611"
                           yFract="0.7459846"
                           z3="6.3474"
                           zFract="0.28566157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12183"
                           xFract="0.25140166"
                           y3="4.22547"
                           yFract="0.5006481"
                           z3="4.20575"
                           zFract="0.18927768"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11623"
                           xFract="0.25073815"
                           y3="-0.01328"
                           yFract="-0.00157346"
                           z3="4.22303"
                           zFract="0.19005536"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="6.3164"
                           yFract="0.74838863"
                           z3="4.20031"
                           zFract="0.18903285"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="2.12177"
                           yFract="0.25139455"
                           z3="4.24451"
                           zFract="0.19102205"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01065"
                           xFract="-0.00126185"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="6.37528"
                           zFract="0.28691629"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0963"
                           xFract="0.24837678"
                           y3="4.23281"
                           yFract="0.50151777"
                           z3="8.48242"
                           zFract="0.38174707"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.24006"
                           xFract="0.50237678"
                           y3="4.22484"
                           yFract="0.50057346"
                           z3="6.39238"
                           zFract="0.28768587"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00459"
                           xFract="-0.00054384"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="4.23221"
                           zFract="0.1904685"/>
                     <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="0.02844"
                           xFract="0.00336967"
                           y3="2.14083"
                           yFract="0.25365284"
                           z3="6.35715"
                           zFract="0.28610036"/>
                     <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="2.13063"
                           xFract="0.25244431"
                           y3="-0.00378"
                           yFract="-0.00044787"
                           z3="6.35434"
                           zFract="0.2859739"/>
                     <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="-0.03521"
                           xFract="-0.0041718"
                           y3="-0.0112"
                           yFract="-0.00132701"
                           z3="4.22182"
                           zFract="0.1900009"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00223"
                           xFract="-0.00026422"
                           y3="0.01115"
                           yFract="0.00132109"
                           z3="8.51744"
                           zFract="0.38332313"/>
                     <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="2.12354"
                           xFract="0.25160427"
                           y3="2.10204"
                           yFract="0.24905687"
                           z3="4.22934"
                           zFract="0.19033933"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="2.09642"
                           yFract="0.248391"
                           z3="8.50034"
                           zFract="0.38255356"/>
                     <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="4.21372"
                           xFract="0.49925592"
                           y3="2.05683"
                           yFract="0.24370024"
                           z3="6.36975"
                           zFract="0.28666742"/>
                     <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="6.31278"
                           xFract="0.74795972"
                           y3="0.02813"
                           yFract="0.00333294"
                           z3="6.3459"
                           zFract="0.28559406"/>
                     <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="4.25167"
                           xFract="0.50375237"
                           y3="-0.0331"
                           yFract="-0.0039218"
                           z3="4.2242"
                           zFract="0.19010801"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22934"
                           xFract="0.50110664"
                           y3="-0.01858"
                           yFract="-0.00220142"
                           z3="8.49098"
                           zFract="0.38213231"/>
                     <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="6.32054"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.01109"
                           xFract="0.00131398"
                           y3="6.32056"
                           yFract="0.74888152"
                           z3="8.43756"
                           zFract="0.37972817"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3119"
                           xFract="0.74785545"
                           y3="4.23089"
                           yFract="0.50129028"
                           z3="4.16834"
                           zFract="0.18759406"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31998"
                           xFract="0.7488128"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="4.21586"
                           zFract="0.18973267"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22572"
                           xFract="0.50067773"
                           y3="6.32036"
                           yFract="0.74885782"
                           z3="4.24743"
                           zFract="0.19115347"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12293"
                           xFract="0.25153199"
                           y3="2.11407"
                           yFract="0.25048223"
                           z3="6.37051"
                           zFract="0.28670162"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31927"
                           xFract="0.74872867"
                           y3="6.31063"
                           yFract="0.74770498"
                           z3="6.3495"
                           zFract="0.28575608"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00533"
                           xFract="0.00063152"
                           y3="2.14251"
                           yFract="0.2538519"
                           z3="8.43191"
                           zFract="0.3794739"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22658"
                           xFract="0.50077962"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="8.44817"
                           zFract="0.38020567"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34688"
                           xFract="0.7520"
                           y3="-0.01968"
                           yFract="-0.00233175"
                           z3="8.42604"
                           zFract="0.37920972"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10025"
                           xFract="0.24884479"
                           y3="-0.02688"
                           yFract="-0.00318483"
                           z3="8.43654"
                           zFract="0.37968227"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22522"
                           xFract="0.50061848"
                           y3="6.30743"
                           yFract="0.74732583"
                           z3="8.4307"
                           zFract="0.37941944"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34101"
                           xFract="0.7513045"
                           y3="2.16061"
                           yFract="0.25599645"
                           z3="6.34358"
                           zFract="0.28548965"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22889"
                           xFract="0.50105332"
                           y3="-0.01464"
                           yFract="-0.0017346"
                           z3="6.33325"
                           zFract="0.28502475"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34434"
                           xFract="0.75169905"
                           y3="4.21579"
                           yFract="0.49950118"
                           z3="8.62697"
                           zFract="0.38825248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0244"
                           xFract="-0.002891"
                           y3="4.23739"
                           yFract="0.50206043"
                           z3="6.39994"
                           zFract="0.2880261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="6.29331"
                           yFract="0.74565284"
                           z3="6.35559"
                           zFract="0.28603015"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12142"
                           xFract="0.25135308"
                           y3="4.22131"
                           yFract="0.50015521"
                           z3="4.20192"
                           zFract="0.18910531"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11794"
                           xFract="0.25094076"
                           y3="-0.01462"
                           yFract="-0.00173223"
                           z3="4.22566"
                           zFract="0.19017372"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00215"
                           xFract="-0.00025474"
                           y3="6.31423"
                           yFract="0.74813152"
                           z3="4.2009"
                           zFract="0.18905941"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22703"
                           xFract="0.50083294"
                           y3="2.12121"
                           yFract="0.2513282"
                           z3="4.24587"
                           zFract="0.19108326"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0087"
                           xFract="-0.00103081"
                           y3="-0.00608"
                           yFract="-0.00072038"
                           z3="6.37958"
                           zFract="0.28710981"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09941"
                           xFract="0.24874526"
                           y3="4.23018"
                           yFract="0.50120616"
                           z3="8.4901"
                           zFract="0.38209271"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.24169"
                           xFract="0.50256991"
                           y3="4.22465"
                           yFract="0.50055095"
                           z3="6.40054"
                           zFract="0.28805311"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00244"
                           xFract="-0.0002891"
                           y3="2.13102"
                           yFract="0.25249052"
                           z3="4.23221"
                           zFract="0.1904685"/>
                     <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="0.02891"
                           xFract="0.00342536"
                           y3="2.15091"
                           yFract="0.25484716"
                           z3="6.36287"
                           zFract="0.28635779"/>
                     <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="2.13037"
                           xFract="0.25241351"
                           y3="-0.00746"
                           yFract="-0.00088389"
                           z3="6.35702"
                           zFract="0.28609451"/>
                     <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="-0.02751"
                           xFract="-0.00325948"
                           y3="-0.01119"
                           yFract="-0.00132583"
                           z3="4.23354"
                           zFract="0.19052835"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00541"
                           xFract="-0.000641"
                           y3="0.01074"
                           yFract="0.00127251"
                           z3="8.52115"
                           zFract="0.3834901"/>
                     <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="2.12321"
                           xFract="0.25156517"
                           y3="2.11176"
                           yFract="0.25020853"
                           z3="4.23287"
                           zFract="0.1904982"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10858"
                           xFract="0.24983175"
                           y3="2.09362"
                           yFract="0.24805924"
                           z3="8.50466"
                           zFract="0.38274797"/>
                     <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="4.21478"
                           xFract="0.49938152"
                           y3="2.05672"
                           yFract="0.2436872"
                           z3="6.37477"
                           zFract="0.28689334"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a54"
                           x3="6.31393"
                           xFract="0.74809597"
                           y3="0.0318"
                           yFract="0.00376777"
                           z3="6.35106"
                           zFract="0.28582628"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50279502"
                           y3="-0.03352"
                           yFract="-0.00397156"
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                           zFract="0.19039964"/>
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                           xFract="0.50154028"
                           y3="-0.01968"
                           yFract="-0.00233175"
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                           zFract="0.38249055"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7488827"
                           y3="2.09352"
                           yFract="0.24804739"
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                           xFract="0.75146327"
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                           yFract="0.25113863"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26083649"
                           y3="4.19532"
                           yFract="0.49707583"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.02192891"
                           y3="4.23461"
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                           z3="4.23265"
                           zFract="0.1904883"/>
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                           yFract="0.50120735"
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                           xFract="0.2500"
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                           xFract="0.25285427"
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                           xFract="0.24991825"
                           y3="6.32989"
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                           zFract="0.38387624"/>
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                           xFract="0.5000"
                           y3="6.3300"
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                           x3="4.30598"
                           xFract="0.5101872"
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                           xFract="0.74120142"
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                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.01193"
                           xFract="0.00141351"
                           y3="6.31934"
                           yFract="0.74873697"
                           z3="8.44094"
                           zFract="0.37988029"/>
                     <atom elementType="Ni"
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                           x3="6.31321"
                           xFract="0.74801066"
                           y3="4.23051"
                           yFract="0.50124526"
                           z3="4.16994"
                           zFract="0.18766607"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3200"
                           xFract="0.74881517"
                           y3="0.00035"
                           yFract="0.00004147"
                           z3="4.21562"
                           zFract="0.18972187"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22532"
                           xFract="0.50063033"
                           y3="6.32101"
                           yFract="0.74893483"
                           z3="4.24781"
                           zFract="0.19117057"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12367"
                           xFract="0.25161967"
                           y3="2.11486"
                           yFract="0.25057583"
                           z3="6.37252"
                           zFract="0.28679208"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32007"
                           xFract="0.74882346"
                           y3="6.3098"
                           yFract="0.74760664"
                           z3="6.35058"
                           zFract="0.28580468"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00642"
                           xFract="0.00076066"
                           y3="2.14317"
                           yFract="0.25393009"
                           z3="8.43633"
                           zFract="0.37967282"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22703"
                           xFract="0.50083294"
                           y3="2.11608"
                           yFract="0.25072038"
                           z3="8.45169"
                           zFract="0.38036409"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34745"
                           xFract="0.75206754"
                           y3="-0.02029"
                           yFract="-0.00240403"
                           z3="8.42949"
                           zFract="0.37936499"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09964"
                           xFract="0.24877251"
                           y3="-0.02812"
                           yFract="-0.00333175"
                           z3="8.43959"
                           zFract="0.37981953"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="6.30566"
                           yFract="0.74711611"
                           z3="8.43435"
                           zFract="0.37958371"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34094"
                           xFract="0.75129621"
                           y3="2.16053"
                           yFract="0.25598697"
                           z3="6.3458"
                           zFract="0.28558956"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22805"
                           xFract="0.50095379"
                           y3="-0.01455"
                           yFract="-0.00172393"
                           z3="6.33559"
                           zFract="0.28513006"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3451"
                           xFract="0.7517891"
                           y3="4.21566"
                           yFract="0.49948578"
                           z3="8.6314"
                           zFract="0.38845185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0257"
                           xFract="-0.00304502"
                           y3="4.23742"
                           yFract="0.50206398"
                           z3="6.40385"
                           zFract="0.28820207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1118"
                           xFract="0.25021327"
                           y3="6.29226"
                           yFract="0.74552844"
                           z3="6.35915"
                           zFract="0.28619037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12121"
                           xFract="0.2513282"
                           y3="4.21928"
                           yFract="0.49991469"
                           z3="4.20009"
                           zFract="0.18902295"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11853"
                           xFract="0.25101066"
                           y3="-0.01512"
                           yFract="-0.00179147"
                           z3="4.22655"
                           zFract="0.19021377"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00333"
                           xFract="-0.00039455"
                           y3="6.31401"
                           yFract="0.74810545"
                           z3="4.2016"
                           zFract="0.18909091"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22673"
                           xFract="0.50079739"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="4.2468"
                           zFract="0.19112511"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00813"
                           xFract="-0.00096327"
                           y3="-0.00583"
                           yFract="-0.00069076"
                           z3="6.38084"
                           zFract="0.28716652"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10093"
                           xFract="0.24892536"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="8.49353"
                           zFract="0.38224707"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
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                     <bond atomRefs2="a25 a45" order="S"/>
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                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
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                     <bond atomRefs2="a26 a66" order="S"/>
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
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                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a66" 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.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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.01003"
                           xFract="0.00118839"
                           y3="6.31656"
                           yFract="0.74840758"
                           z3="8.44444"
                           zFract="0.3800378"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30776"
                           xFract="0.74736493"
                           y3="4.22974"
                           yFract="0.50115403"
                           z3="4.17188"
                           zFract="0.18775338"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32195"
                           xFract="0.74904621"
                           y3="0.00217"
                           yFract="0.00025711"
                           z3="4.21969"
                           zFract="0.18990504"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22488"
                           xFract="0.5005782"
                           y3="6.3195"
                           yFract="0.74875592"
                           z3="4.24945"
                           zFract="0.19124437"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12386"
                           xFract="0.25164218"
                           y3="2.11875"
                           yFract="0.25103673"
                           z3="6.37045"
                           zFract="0.28669892"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31879"
                           xFract="0.7486718"
                           y3="6.3093"
                           yFract="0.74754739"
                           z3="6.3530"
                           zFract="0.28591359"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00501"
                           xFract="0.0005936"
                           y3="2.14474"
                           yFract="0.25411611"
                           z3="8.43983"
                           zFract="0.37983033"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22848"
                           xFract="0.50100474"
                           y3="2.11635"
                           yFract="0.25075237"
                           z3="8.45498"
                           zFract="0.38051215"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34516"
                           xFract="0.75179621"
                           y3="-0.02227"
                           yFract="-0.00263863"
                           z3="8.43141"
                           zFract="0.3794514"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10077"
                           xFract="0.2489064"
                           y3="-0.02836"
                           yFract="-0.00336019"
                           z3="8.44284"
                           zFract="0.3799658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22693"
                           xFract="0.50082109"
                           y3="6.30426"
                           yFract="0.74695024"
                           z3="8.43826"
                           zFract="0.37975968"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33991"
                           xFract="0.75117417"
                           y3="2.16004"
                           yFract="0.25592891"
                           z3="6.34823"
                           zFract="0.28569892"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23218"
                           xFract="0.50144313"
                           y3="-0.0129"
                           yFract="-0.00152844"
                           z3="6.33874"
                           zFract="0.28527183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34589"
                           xFract="0.7518827"
                           y3="4.21716"
                           yFract="0.49966351"
                           z3="8.63456"
                           zFract="0.38859406"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02554"
                           xFract="-0.00302607"
                           y3="4.23703"
                           yFract="0.50201777"
                           z3="6.40603"
                           zFract="0.28830018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="6.2927"
                           yFract="0.74558057"
                           z3="6.36114"
                           zFract="0.28627993"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12167"
                           xFract="0.2513827"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="4.20176"
                           zFract="0.18909811"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11647"
                           xFract="0.25076659"
                           y3="-0.01721"
                           yFract="-0.0020391"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00294"
                           xFract="-0.00034834"
                           y3="6.3181"
                           yFract="0.74859005"
                           z3="4.2040"
                           zFract="0.18919892"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22967"
                           xFract="0.50114573"
                           y3="2.12001"
                           yFract="0.25118602"
                           z3="4.25049"
                           zFract="0.19129118"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00996"
                           xFract="-0.00118009"
                           y3="-0.00524"
                           yFract="-0.00062085"
                           z3="6.38171"
                           zFract="0.28720567"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10142"
                           xFract="0.24898341"
                           y3="4.22908"
                           yFract="0.50107583"
                           z3="8.49714"
                           zFract="0.38240954"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.24323"
                           xFract="0.50275237"
                           y3="4.2223"
                           yFract="0.50027251"
                           z3="6.4054"
                           zFract="0.28827183"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0047"
                           xFract="-0.00055687"
                           y3="2.12875"
                           yFract="0.25222156"
                           z3="4.23617"
                           zFract="0.19064671"/>
                     <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="0.03035"
                           xFract="0.00359597"
                           y3="2.15949"
                           yFract="0.25586374"
                           z3="6.37179"
                           zFract="0.28675923"/>
                     <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="2.12811"
                           xFract="0.25214573"
                           y3="-0.01008"
                           yFract="-0.00119431"
                           z3="6.36619"
                           zFract="0.2865072"/>
                     <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="-0.02266"
                           xFract="-0.00268483"
                           y3="-0.0121"
                           yFract="-0.00143365"
                           z3="4.24325"
                           zFract="0.19096535"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00251"
                           xFract="-0.00029739"
                           y3="0.01172"
                           yFract="0.00138863"
                           z3="8.52235"
                           zFract="0.3835441"/>
                     <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="2.12367"
                           xFract="0.25161967"
                           y3="2.1160"
                           yFract="0.2507109"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10952"
                           xFract="0.24994313"
                           y3="2.08805"
                           yFract="0.24739929"
                           z3="8.50933"
                           zFract="0.38295815"/>
                     <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="4.21258"
                           xFract="0.49912085"
                           y3="2.05592"
                           yFract="0.24359242"
                           z3="6.38344"
                           zFract="0.28728353"/>
                     <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="6.31614"
                           xFract="0.74835782"
                           y3="0.02995"
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a66" 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">0.006 0.007 0.014 0.005 0.002 -0.000 0.012 0.000 0.000 0.001 -0.001 0.002 -0.000 -0.000 0.002 -0.000 -0.000 0.003 0.003 0.000 -0.001 0.002 -0.003 0.005 0.004 0.000 0.013 0.007 -0.000 0.001 0.001 0.003 0.006 0.008 0.005 -0.002 -0.001 0.002 -0.003 -0.001 -0.002 0.007 0.006 0.002 -0.003 0.003 0.004 0.003 0.004 0.004 0.006 0.004 0.005 0.009 0.012 0.014 0.000 0.002 0.009 -0.002 0.001 0.011 0.005 0.002 -0.001 0.002 0.004 0.004 0.007 0.004 0.013 0.008 0.002 0.009 0.010 0.008 -0.002 -0.000 0.018 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.009 0.005 0.013 0.007 0.003 -0.002 0.013 -0.004 -0.003 -0.003 -0.001 0.003 0.000 -0.000 0.002 0.000 -0.000 0.004 0.004 0.001 0.001 0.002 -0.002 0.004 0.004 0.001 0.009 0.006 -0.001 0.001 0.002 0.003 0.009 0.004 0.008 0.001 -0.006 0.004 0.001 0.001 -0.073 0.095 0.049 0.002 -0.085 0.031 0.054 0.026 0.028 0.065 0.090 0.054 -0.030 0.109 0.124 0.156 0.004 -0.022 0.092 -0.033 -0.045 0.148 0.074 -0.036 -0.026 0.063 0.051 0.035 0.023 0.038 0.149 0.061 -0.008 0.122 0.119 0.097 -0.043 -0.062 0.166 0.053</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.493 0.924 1.214 1.492 1.519 1.367 1.360 1.136 1.117 1.243 -0.001 0.001 0.000 -0.000 0.001 -0.000 -0.000 0.002 0.001 0.000 0.275 -0.388 0.411 -0.406 -0.371 0.053 -0.305 -0.350 -0.505 -0.384 0.000 -0.001 0.013 -0.005 0.014 0.005 -0.008 0.003 0.008 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.508 0.936 1.241 1.504 1.525 1.365 1.385 1.132 1.114 1.240 -0.002 0.006 0.000 -0.001 0.005 -0.000 -0.001 0.009 0.009 0.001 0.274 -0.385 0.406 -0.397 -0.364 0.054 -0.282 -0.337 -0.506 -0.381 0.003 0.005 0.027 0.007 0.027 0.004 -0.015 0.009 0.006 0.003 -0.076 0.102 0.056 0.004 -0.088 0.035 0.058 0.030 0.032 0.068 0.096 0.058 -0.025 0.118 0.136 0.170 0.004 -0.020 0.101 -0.035 -0.044 0.159 0.079 -0.034 -0.027 0.065 0.055 0.039 0.031 0.042 0.162 0.068 -0.006 0.131 0.129 0.105 -0.044 -0.062 0.184 0.058</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.300</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.817</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.931</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.048</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.22525078</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.20928617</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.21726848</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7164</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2027508E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0103"
                        xFract="0.00122038"
                        y3="6.31596"
                        yFract="0.74833649"
                        z3="8.44745"
                        zFract="0.38017327"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.31294"
                        xFract="0.74797867"
                        y3="4.23072"
                        yFract="0.50127014"
                        z3="4.17138"
                        zFract="0.18773087"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.32178"
                        xFract="0.74902607"
                        y3="0.00126"
                        yFract="0.00014929"
                        z3="4.22233"
                        zFract="0.19002385"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.22492"
                        xFract="0.50058294"
                        y3="6.31945"
                        yFract="0.74875"
                        z3="4.25186"
                        zFract="0.19135284"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.12268"
                        xFract="0.25150237"
                        y3="2.11938"
                        yFract="0.25111137"
                        z3="6.37129"
                        zFract="0.28673672"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.31962"
                        xFract="0.74877014"
                        y3="6.30836"
                        yFract="0.74743602"
                        z3="6.35531"
                        zFract="0.28601755"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.00474"
                        xFract="0.00056161"
                        y3="2.14462"
                        yFract="0.2541019"
                        z3="8.44258"
                        zFract="0.3799541"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.22808"
                        xFract="0.50095735"
                        y3="2.11569"
                        yFract="0.25067417"
                        z3="8.45826"
                        zFract="0.38065977"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.34477"
                        xFract="0.75175"
                        y3="-0.02347"
                        yFract="-0.00278081"
                        z3="8.43341"
                        zFract="0.3795414"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.10169"
                        xFract="0.2490154"
                        y3="-0.02763"
                        yFract="-0.0032737"
                        z3="8.44543"
                        zFract="0.38008236"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.22756"
                        xFract="0.50089573"
                        y3="6.30389"
                        yFract="0.7469064"
                        z3="8.4415"
                        zFract="0.37990549"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.33998"
                        xFract="0.75118246"
                        y3="2.16078"
                        yFract="0.25601659"
                        z3="6.35133"
                        zFract="0.28583843"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.23304"
                        xFract="0.50154502"
                        y3="-0.01271"
                        yFract="-0.00150592"
                        z3="6.34101"
                        zFract="0.28537399"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.34655"
                        xFract="0.7519609"
                        y3="4.21778"
                        yFract="0.49973697"
                        z3="8.63652"
                        zFract="0.38868227"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.02491"
                        xFract="-0.00295142"
                        y3="4.23646"
                        yFract="0.50195024"
                        z3="6.40652"
                        zFract="0.28832223"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.11326"
                        xFract="0.25038626"
                        y3="6.29492"
                        yFract="0.7458436"
                        z3="6.3634"
                        zFract="0.28638164"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.12114"
                        xFract="0.25131991"
                        y3="4.21874"
                        yFract="0.49985071"
                        z3="4.20533"
                        zFract="0.18925878"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.11602"
                        xFract="0.25071327"
                        y3="-0.01844"
                        yFract="-0.00218483"
                        z3="4.22972"
                        zFract="0.19035644"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="-0.00305"
                        xFract="-0.00036137"
                        y3="6.31936"
                        yFract="0.74873934"
                        z3="4.20605"
                        zFract="0.18929118"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.23094"
                        xFract="0.50129621"
                        y3="2.1190"
                        yFract="0.25106635"
                        z3="4.25242"
                        zFract="0.19137804"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="-0.00987"
                        xFract="-0.00116943"
                        y3="-0.00528"
                        yFract="-0.00062559"
                        z3="6.38593"
                        zFract="0.28739559"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.10133"
                        xFract="0.24897275"
                        y3="4.22943"
                        yFract="0.5011173"
                        z3="8.50059"
                        zFract="0.38256481"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.24271"
                        xFract="0.50269076"
                        y3="4.22184"
                        yFract="0.50021801"
                        z3="6.40666"
                        zFract="0.28832853"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="-0.00692"
                        xFract="-0.00081991"
                        y3="2.12711"
                        yFract="0.25202725"
                        z3="4.23916"
                        zFract="0.19078128"/>
                  <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="0.03012"
                        xFract="0.00356872"
                        y3="2.16304"
                        yFract="0.25628436"
                        z3="6.37412"
                        zFract="0.28686409"/>
                  <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="2.12779"
                        xFract="0.25210782"
                        y3="-0.01127"
                        yFract="-0.00133531"
                        z3="6.36802"
                        zFract="0.28658956"/>
                  <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="-0.02297"
                        xFract="-0.00272156"
                        y3="-0.01129"
                        yFract="-0.00133768"
                        z3="4.24657"
                        zFract="0.19111476"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.00194"
                        xFract="-0.00022986"
                        y3="0.0110"
                        yFract="0.00130332"
                        z3="8.52149"
                        zFract="0.3835054"/>
                  <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="2.12417"
                        xFract="0.25167891"
                        y3="2.11329"
                        yFract="0.25038981"
                        z3="4.23746"
                        zFract="0.19070477"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.10971"
                        xFract="0.24996564"
                        y3="2.0878"
                        yFract="0.24736967"
                        z3="8.5113"
                        zFract="0.3830468"/>
                  <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="4.21226"
                        xFract="0.49908294"
                        y3="2.05593"
                        yFract="0.2435936"
                        z3="6.38627"
                        zFract="0.28741089"/>
                  <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="6.3171"
                        xFract="0.74847156"
                        y3="0.02751"
                        yFract="0.00325948"
                        z3="6.3593"
                        zFract="0.28619712"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
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                        x3="4.24219"
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   </module>
</module>
