<?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="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a31"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
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                        z3="8.43960018"
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                        y3="6.3300"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
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                  <bond atomRefs2="a37 a80" order="S"/>
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                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a40 a66" order="S"/>
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                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="6.3300"
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                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a41" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22111"
                           xFract="0.50013152"
                           y3="4.22682"
                           yFract="0.50080806"
                           z3="6.34207"
                           zFract="0.28542169"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32404"
                           xFract="0.74929384"
                           y3="0.00471"
                           yFract="0.00055806"
                           z3="8.42434"
                           zFract="0.37913321"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00182"
                           xFract="-0.00021564"
                           y3="2.10738"
                           yFract="0.24968957"
                           z3="4.21149"
                           zFract="0.189536"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00585"
                           xFract="-0.00069313"
                           y3="2.10955"
                           yFract="0.24994668"
                           z3="8.4245"
                           zFract="0.37914041"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32393"
                           xFract="0.74928081"
                           y3="0.00077"
                           yFract="0.00009123"
                           z3="4.21105"
                           zFract="0.1895162"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1127"
                           xFract="0.25031991"
                           y3="-0.00671"
                           yFract="-0.00079502"
                           z3="4.21823"
                           zFract="0.18983933"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00658"
                           xFract="-0.00077962"
                           y3="6.33594"
                           yFract="0.75070379"
                           z3="8.41945"
                           zFract="0.37891314"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22822"
                           xFract="0.50097393"
                           y3="2.09916"
                           yFract="0.24871564"
                           z3="8.41524"
                           zFract="0.37872367"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10966"
                           xFract="0.24995972"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="8.41515"
                           zFract="0.37871962"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33782"
                           xFract="0.75092654"
                           y3="4.21658"
                           yFract="0.49959479"
                           z3="4.22645"
                           zFract="0.19020927"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00084"
                           xFract="-0.00009953"
                           y3="4.22207"
                           yFract="0.50024526"
                           z3="6.34072"
                           zFract="0.28536094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11259"
                           xFract="0.25030687"
                           y3="6.33221"
                           yFract="0.75026185"
                           z3="6.32978"
                           zFract="0.28486859"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00042"
                           xFract="-0.00004976"
                           y3="6.33093"
                           yFract="0.75011019"
                           z3="4.21852"
                           zFract="0.18985239"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3343"
                           xFract="0.75050948"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="6.3406"
                           zFract="0.28535554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10631"
                           xFract="0.2495628"
                           y3="2.10786"
                           yFract="0.24974645"
                           z3="6.33676"
                           zFract="0.28518272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22161"
                           xFract="0.50019076"
                           y3="6.33447"
                           yFract="0.75052962"
                           z3="8.48157"
                           zFract="0.38170882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22376"
                           xFract="0.5004455"
                           y3="-0.00605"
                           yFract="-0.00071682"
                           z3="6.33483"
                           zFract="0.28509586"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00167"
                           xFract="-0.00019787"
                           y3="-0.00022"
                           yFract="-0.00002607"
                           z3="6.33511"
                           zFract="0.28510846"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33044"
                           xFract="0.75005213"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="8.43946"
                           zFract="0.37981368"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10581"
                           xFract="0.24950355"
                           y3="4.22486"
                           yFract="0.50057583"
                           z3="4.23126"
                           zFract="0.19042574"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2185"
                           xFract="0.49982227"
                           y3="6.33827"
                           yFract="0.75097986"
                           z3="4.22459"
                           zFract="0.19012556"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32632"
                           xFract="0.74956398"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="6.33521"
                           zFract="0.28511296"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11413"
                           xFract="0.25048934"
                           y3="-0.00008"
                           yFract="-0.00000948"
                           z3="8.44522"
                           zFract="0.38007291"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22208"
                           xFract="0.50024645"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="2.10482"
                           yFract="0.24938626"
                           z3="6.32194"
                           zFract="0.28451575"/>
                     <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="2.11434"
                           xFract="0.25051422"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="6.29962"
                           zFract="0.28351125"/>
                     <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="0.00125"
                           xFract="0.0001481"
                           y3="0.02344"
                           yFract="0.00277725"
                           z3="4.20531"
                           zFract="0.18925788"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00854"
                           xFract="-0.00101185"
                           y3="0.0017"
                           yFract="0.00020142"
                           z3="8.46118"
                           zFract="0.38079118"/>
                     <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="2.08866"
                           xFract="0.24747156"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="4.19616"
                           zFract="0.18884608"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11439"
                           xFract="0.25052014"
                           y3="2.11869"
                           yFract="0.25102962"
                           z3="8.46637"
                           zFract="0.38102475"/>
                     <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="4.22054"
                           xFract="0.50006398"
                           y3="2.13784"
                           yFract="0.25329858"
                           z3="6.33552"
                           zFract="0.28512691"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3271"
                           xFract="0.7496564"
                           y3="-0.00289"
                           yFract="-0.00034242"
                           z3="6.33548"
                           zFract="0.28512511"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49986493"
                           y3="0.0108"
                           yFract="0.00127962"
                           z3="4.22082"
                           zFract="0.1899559"/>
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                           xFract="0.50112559"
                           y3="0.00418"
                           yFract="0.00049526"
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                           zFract="0.38066382"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.35031"
                           xFract="0.7524064"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="4.19847"
                           zFract="0.18895005"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33179"
                           xFract="0.75021209"
                           y3="2.09869"
                           yFract="0.24865995"
                           z3="8.46113"
                           zFract="0.38078893"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.00437"
                           xFract="0.00051777"
                           y3="6.33454"
                           yFract="0.75053791"
                           z3="6.33951"
                           zFract="0.28530648"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.13815"
                           xFract="0.25333531"
                           y3="4.21618"
                           yFract="0.49954739"
                           z3="6.33675"
                           zFract="0.28518227"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.00902"
                           xFract="-0.00106872"
                           y3="4.19874"
                           yFract="0.49748104"
                           z3="4.2282"
                           zFract="0.19028803"/>
                     <atom elementType="O"
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                           x3="0.01002"
                           xFract="0.0011872"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="8.46206"
                           zFract="0.38083078"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
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                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" 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.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22264"
                           xFract="0.5003128"
                           y3="4.23618"
                           yFract="0.50191706"
                           z3="6.3592"
                           zFract="0.28619262"/>
                     <atom elementType="Ni"
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                           x3="6.31587"
                           xFract="0.74832583"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="8.40341"
                           zFract="0.37819127"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00431"
                           xFract="-0.00051066"
                           y3="2.10379"
                           yFract="0.24926422"
                           z3="4.20009"
                           zFract="0.18902295"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.01389"
                           xFract="-0.00164573"
                           y3="2.10894"
                           yFract="0.24987441"
                           z3="8.40378"
                           zFract="0.37820792"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="0.00184"
                           yFract="0.00021801"
                           z3="4.19905"
                           zFract="0.18897615"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11641"
                           xFract="0.25075948"
                           y3="-0.01592"
                           yFract="-0.00188626"
                           z3="4.21608"
                           zFract="0.18974257"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0156"
                           xFract="-0.00184834"
                           y3="6.34408"
                           yFract="0.75166825"
                           z3="8.39182"
                           zFract="0.37766967"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2395"
                           xFract="0.50231043"
                           y3="2.08429"
                           yFract="0.24695379"
                           z3="8.38184"
                           zFract="0.37722052"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10919"
                           xFract="0.24990403"
                           y3="4.22094"
                           yFract="0.50011137"
                           z3="8.38161"
                           zFract="0.37721017"/>
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                           id="a20"
                           x3="6.34854"
                           xFract="0.75219668"
                           y3="4.21189"
                           yFract="0.4990391"
                           z3="4.23557"
                           zFract="0.19061971"/>
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                           x3="-0.0020"
                           xFract="-0.00023697"
                           y3="4.22491"
                           yFract="0.50058175"
                           z3="6.35599"
                           zFract="0.28604815"/>
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                           id="a22"
                           x3="2.11614"
                           xFract="0.25072749"
                           y3="6.33524"
                           yFract="0.75062085"
                           z3="6.33004"
                           zFract="0.28488029"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0010"
                           xFract="-0.00011848"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="4.21677"
                           zFract="0.18977363"/>
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                           id="a24"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="2.09714"
                           yFract="0.2484763"
                           z3="6.35571"
                           zFract="0.28603555"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10124"
                           xFract="0.24896209"
                           y3="2.10492"
                           yFract="0.2493981"
                           z3="6.34659"
                           zFract="0.28562511"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22383"
                           xFract="0.50045379"
                           y3="6.3406"
                           yFract="0.75125592"
                           z3="8.53914"
                           zFract="0.38429973"/>
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                           x3="4.22891"
                           xFract="0.50105569"
                           y3="-0.01436"
                           yFract="-0.00170142"
                           z3="6.34202"
                           zFract="0.28541944"/>
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                           xFract="-0.00047038"
                           y3="-0.00052"
                           yFract="-0.00006161"
                           z3="6.34269"
                           zFract="0.28544959"/>
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                           id="a32"
                           x3="6.33105"
                           xFract="0.75012441"
                           y3="4.21743"
                           yFract="0.4996955"
                           z3="8.43927"
                           zFract="0.37980513"/>
                     <atom elementType="Zn"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22991"
                           xFract="0.50117417"
                           y3="4.24176"
                           yFract="0.5025782"
                           z3="6.34452"
                           zFract="0.28553195"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31933"
                           xFract="0.74873578"
                           y3="0.01847"
                           yFract="0.00218839"
                           z3="8.42043"
                           zFract="0.37895725"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00546"
                           xFract="-0.00064692"
                           y3="2.09006"
                           yFract="0.24763744"
                           z3="4.1784"
                           zFract="0.1880468"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00519"
                           xFract="-0.00061493"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="8.40629"
                           zFract="0.37832088"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32413"
                           xFract="0.7493045"
                           y3="-0.00273"
                           yFract="-0.00032346"
                           z3="4.18051"
                           zFract="0.18814176"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10262"
                           xFract="0.24912559"
                           y3="-0.01089"
                           yFract="-0.00129028"
                           z3="4.1879"
                           zFract="0.18847435"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01599"
                           xFract="-0.00189455"
                           y3="6.35123"
                           yFract="0.7525154"
                           z3="8.40972"
                           zFract="0.37847525"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23827"
                           xFract="0.50216469"
                           y3="2.0836"
                           yFract="0.24687204"
                           z3="8.38147"
                           zFract="0.37720387"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11014"
                           xFract="0.25001659"
                           y3="4.21328"
                           yFract="0.49920379"
                           z3="8.39367"
                           zFract="0.37775293"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33938"
                           xFract="0.75111137"
                           y3="4.2051"
                           yFract="0.4982346"
                           z3="4.21449"
                           zFract="0.18967102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01171"
                           xFract="-0.00138744"
                           y3="4.22978"
                           yFract="0.50115877"
                           z3="6.38223"
                           zFract="0.28722907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13157"
                           xFract="0.25255569"
                           y3="6.35043"
                           yFract="0.75242062"
                           z3="6.35389"
                           zFract="0.28595365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01375"
                           xFract="-0.00162915"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="4.22119"
                           zFract="0.18997255"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35615"
                           xFract="0.75309834"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="6.35746"
                           zFract="0.28611431"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09324"
                           xFract="0.24801422"
                           y3="2.09588"
                           yFract="0.24832701"
                           z3="6.35419"
                           zFract="0.28596715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22078"
                           xFract="0.50009242"
                           y3="6.34025"
                           yFract="0.75121445"
                           z3="8.61244"
                           zFract="0.38759856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22258"
                           xFract="0.50030569"
                           y3="-0.03517"
                           yFract="-0.00416706"
                           z3="6.35808"
                           zFract="0.28614221"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00244"
                           xFract="0.0002891"
                           y3="0.00181"
                           yFract="0.00021445"
                           z3="6.34775"
                           zFract="0.28567732"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="4.21344"
                           yFract="0.49922275"
                           z3="8.43836"
                           zFract="0.37976418"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1093"
                           xFract="0.24991706"
                           y3="4.23076"
                           yFract="0.50127488"
                           z3="4.27314"
                           zFract="0.19231053"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22656"
                           xFract="0.50077725"
                           y3="6.34122"
                           yFract="0.75132938"
                           z3="4.17503"
                           zFract="0.18789514"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30129"
                           xFract="0.74659834"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="6.35176"
                           zFract="0.28585779"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="0.00692"
                           yFract="0.00081991"
                           z3="8.4694"
                           zFract="0.38116112"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22522"
                           xFract="0.50061848"
                           y3="2.10477"
                           yFract="0.24938033"
                           z3="4.26774"
                           zFract="0.19206751"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="2.09382"
                           yFract="0.24808294"
                           z3="6.30891"
                           zFract="0.28392934"/>
                     <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="2.13992"
                           xFract="0.25354502"
                           y3="0.03258"
                           yFract="0.00386019"
                           z3="6.24849"
                           zFract="0.28121017"/>
                     <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="-0.01161"
                           xFract="-0.00137559"
                           y3="0.11191"
                           yFract="0.01325948"
                           z3="4.17721"
                           zFract="0.18799325"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01247"
                           xFract="-0.00147749"
                           y3="0.01177"
                           yFract="0.00139455"
                           z3="8.49968"
                           zFract="0.38252385"/>
                     <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="2.02805"
                           xFract="0.24029028"
                           y3="2.07101"
                           yFract="0.24538033"
                           z3="4.10437"
                           zFract="0.18471512"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12066"
                           xFract="0.25126303"
                           y3="2.10225"
                           yFract="0.24908175"
                           z3="8.53654"
                           zFract="0.38418272"/>
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                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22083"
                           xFract="0.50009834"
                           y3="4.22313"
                           yFract="0.50037085"
                           z3="6.3471"
                           zFract="0.28564806"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32425"
                           xFract="0.74931872"
                           y3="0.0238"
                           yFract="0.00281991"
                           z3="8.43925"
                           zFract="0.37980423"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="2.10797"
                           yFract="0.24975948"
                           z3="4.18069"
                           zFract="0.18814986"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00246"
                           xFract="-0.00029147"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="8.4291"
                           zFract="0.37934743"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32963"
                           xFract="0.74995616"
                           y3="-0.00086"
                           yFract="-0.0001019"
                           z3="4.18331"
                           zFract="0.18826778"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09963"
                           xFract="0.24877133"
                           y3="-0.00729"
                           yFract="-0.00086374"
                           z3="4.18652"
                           zFract="0.18841224"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02115"
                           xFract="-0.00250592"
                           y3="6.35794"
                           yFract="0.75331043"
                           z3="8.43812"
                           zFract="0.37975338"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24027"
                           xFract="0.50240166"
                           y3="2.09136"
                           yFract="0.24779147"
                           z3="8.40228"
                           zFract="0.37814041"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12242"
                           xFract="0.25147156"
                           y3="4.20611"
                           yFract="0.49835427"
                           z3="8.40659"
                           zFract="0.37833438"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34687"
                           xFract="0.75199882"
                           y3="4.19248"
                           yFract="0.49673934"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.0184"
                           xFract="-0.00218009"
                           y3="4.23847"
                           yFract="0.50218839"
                           z3="6.38371"
                           zFract="0.28729568"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14338"
                           xFract="0.25395498"
                           y3="6.35939"
                           yFract="0.75348223"
                           z3="6.36412"
                           zFract="0.28641404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01091"
                           xFract="-0.00129265"
                           y3="6.32752"
                           yFract="0.74970616"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3661"
                           xFract="0.75427725"
                           y3="2.10125"
                           yFract="0.24896327"
                           z3="6.35528"
                           zFract="0.2860162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09516"
                           xFract="0.24824171"
                           y3="2.09642"
                           yFract="0.248391"
                           z3="6.34499"
                           zFract="0.28555311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22571"
                           xFract="0.50067654"
                           y3="6.33446"
                           yFract="0.75052844"
                           z3="8.64913"
                           zFract="0.38924977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="-0.05256"
                           yFract="-0.00622749"
                           z3="6.36434"
                           zFract="0.28642394"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00251"
                           xFract="0.00029739"
                           y3="0.00079"
                           yFract="0.0000936"
                           z3="6.34759"
                           zFract="0.28567012"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32489"
                           xFract="0.74939455"
                           y3="4.20746"
                           yFract="0.49851422"
                           z3="8.45341"
                           zFract="0.38044149"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="4.22863"
                           yFract="0.50102251"
                           z3="4.27367"
                           zFract="0.19233438"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21863"
                           xFract="0.49983768"
                           y3="6.3450"
                           yFract="0.75177725"
                           z3="4.18693"
                           zFract="0.18843069"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.2864"
                           xFract="0.74483412"
                           y3="6.33581"
                           yFract="0.75068839"
                           z3="6.36818"
                           zFract="0.28659676"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11149"
                           xFract="0.25017654"
                           y3="0.0160"
                           yFract="0.00189573"
                           z3="8.49149"
                           zFract="0.38215527"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="2.09547"
                           yFract="0.24827844"
                           z3="4.27532"
                           zFract="0.19240864"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00023"
                           xFract="0.00002725"
                           y3="2.0999"
                           yFract="0.24880332"
                           z3="6.32183"
                           zFract="0.2845108"/>
                     <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="2.15917"
                           xFract="0.25582583"
                           y3="0.0571"
                           yFract="0.0067654"
                           z3="6.25135"
                           zFract="0.28133888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="-0.01392"
                           xFract="-0.00164929"
                           y3="0.14298"
                           yFract="0.01694076"
                           z3="4.18358"
                           zFract="0.18827993"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00732"
                           xFract="-0.0008673"
                           y3="0.0078"
                           yFract="0.00092417"
                           z3="8.48678"
                           zFract="0.38194329"/>
                     <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="2.01928"
                           xFract="0.23925118"
                           y3="2.07159"
                           yFract="0.24544905"
                           z3="4.06397"
                           zFract="0.18289694"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12614"
                           xFract="0.25191232"
                           y3="2.10155"
                           yFract="0.24899882"
                           z3="8.5596"
                           zFract="0.38522052"/>
                     <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="4.23719"
                           xFract="0.50203673"
                           y3="2.27778"
                           yFract="0.26987915"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <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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                           xFract="0.744609"
                           y3="-0.02919"
                           yFract="-0.00345853"
                           z3="6.33124"
                           zFract="0.28493429"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50124289"
                           y3="0.05762"
                           yFract="0.00682701"
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                           zFract="0.19135104"/>
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                           xFract="0.50124171"
                           y3="-0.02541"
                           yFract="-0.00301066"
                           z3="8.4998"
                           zFract="0.38252925"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.41174"
                           xFract="0.75968483"
                           y3="2.08415"
                           yFract="0.2469372"
                           z3="4.12188"
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                     <atom elementType="O"
                           id="a60"
                           x3="6.33854"
                           xFract="0.75101185"
                           y3="2.08899"
                           yFract="0.24751066"
                           z3="8.54218"
                           zFract="0.38443654"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01489"
                           xFract="0.00176422"
                           y3="6.34868"
                           yFract="0.75221327"
                           z3="6.36453"
                           zFract="0.28643249"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.27057"
                           xFract="0.26902488"
                           y3="4.16795"
                           yFract="0.49383294"
                           z3="6.35452"
                           zFract="0.285982"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.00752"
                           xFract="-0.000891"
                           y3="4.05928"
                           yFract="0.48095735"
                           z3="4.29077"
                           zFract="0.19310396"/>
                     <atom elementType="O"
                           id="a67"
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                           xFract="0.00067417"
                           y3="4.23682"
                           yFract="0.50199289"
                           z3="8.4870"
                           zFract="0.3819532"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.06268"
                           xFract="0.24439336"
                           y3="6.35982"
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22819"
                           xFract="0.50097038"
                           y3="4.23492"
                           yFract="0.50176777"
                           z3="6.34806"
                           zFract="0.28569127"/>
                     <atom elementType="Ni"
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                           x3="6.32149"
                           xFract="0.74899171"
                           y3="0.02692"
                           yFract="0.00318957"
                           z3="8.44323"
                           zFract="0.37998335"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00159"
                           xFract="-0.00018839"
                           y3="2.09088"
                           yFract="0.2477346"
                           z3="4.18698"
                           zFract="0.18843294"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="2.11434"
                           yFract="0.25051422"
                           z3="8.44032"
                           zFract="0.37985239"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33442"
                           xFract="0.7505237"
                           y3="-0.00234"
                           yFract="-0.00027725"
                           z3="4.18911"
                           zFract="0.1885288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09808"
                           xFract="0.24858768"
                           y3="-0.00774"
                           yFract="-0.00091706"
                           z3="4.19439"
                           zFract="0.18876643"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02026"
                           xFract="-0.00240047"
                           y3="6.35545"
                           yFract="0.7530154"
                           z3="8.44608"
                           zFract="0.38011161"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24078"
                           xFract="0.50246209"
                           y3="2.09142"
                           yFract="0.24779858"
                           z3="8.41663"
                           zFract="0.37878623"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12466"
                           xFract="0.25173697"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="8.41764"
                           zFract="0.37883168"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3434"
                           xFract="0.75158768"
                           y3="4.19039"
                           yFract="0.49649171"
                           z3="4.2224"
                           zFract="0.190027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01993"
                           xFract="-0.00236137"
                           y3="4.24976"
                           yFract="0.50352607"
                           z3="6.38318"
                           zFract="0.28727183"/>
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                           id="a22"
                           x3="2.14274"
                           xFract="0.25387915"
                           y3="6.3592"
                           yFract="0.75345972"
                           z3="6.37371"
                           zFract="0.28684563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01059"
                           xFract="-0.00125474"
                           y3="6.32075"
                           yFract="0.74890403"
                           z3="4.23826"
                           zFract="0.19074077"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36737"
                           xFract="0.75442773"
                           y3="2.10005"
                           yFract="0.24882109"
                           z3="6.35882"
                           zFract="0.28617552"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10035"
                           xFract="0.24885664"
                           y3="2.1005"
                           yFract="0.24887441"
                           z3="6.34514"
                           zFract="0.28555986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22463"
                           xFract="0.50054858"
                           y3="6.3341"
                           yFract="0.75048578"
                           z3="8.65943"
                           zFract="0.38971332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21693"
                           xFract="0.49963626"
                           y3="-0.05628"
                           yFract="-0.00666825"
                           z3="6.37246"
                           zFract="0.28678938"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0009"
                           xFract="0.00010664"
                           y3="-0.0004"
                           yFract="-0.00004739"
                           z3="6.34279"
                           zFract="0.2854541"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32335"
                           xFract="0.74921209"
                           y3="4.20522"
                           yFract="0.49824882"
                           z3="8.4590"
                           zFract="0.38069307"/>
                     <atom elementType="Zn"
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                           x3="2.10346"
                           xFract="0.24922512"
                           y3="4.23066"
                           yFract="0.50126303"
                           z3="4.27782"
                           zFract="0.19252115"/>
                     <atom elementType="Zn"
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                           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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                           x3="4.21572"
                           xFract="0.49949289"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="4.19219"
                           zFract="0.18866742"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22165"
                           xFract="0.5001955"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="6.35431"
                           zFract="0.28597255"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="0.03017"
                           yFract="0.00357464"
                           z3="8.44441"
                           zFract="0.38003645"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00217"
                           xFract="-0.00025711"
                           y3="2.09444"
                           yFract="0.2481564"
                           z3="4.19516"
                           zFract="0.18880108"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00775"
                           xFract="0.00091825"
                           y3="2.11731"
                           yFract="0.25086611"
                           z3="8.44913"
                           zFract="0.38024887"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33628"
                           xFract="0.75074408"
                           y3="-0.00587"
                           yFract="-0.0006955"
                           z3="4.19657"
                           zFract="0.18886454"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09963"
                           xFract="0.24877133"
                           y3="-0.00923"
                           yFract="-0.0010936"
                           z3="4.20339"
                           zFract="0.18917147"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01696"
                           xFract="-0.00200948"
                           y3="6.35235"
                           yFract="0.7526481"
                           z3="8.45045"
                           zFract="0.38030828"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24009"
                           xFract="0.50238033"
                           y3="2.09207"
                           yFract="0.24787559"
                           z3="8.43232"
                           zFract="0.37949235"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12593"
                           xFract="0.25188744"
                           y3="4.20945"
                           yFract="0.49875"
                           z3="8.43077"
                           zFract="0.37942259"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33951"
                           xFract="0.75112678"
                           y3="4.19044"
                           yFract="0.49649763"
                           z3="4.22467"
                           zFract="0.19012916"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01882"
                           xFract="-0.00222986"
                           y3="4.26076"
                           yFract="0.50482938"
                           z3="6.38057"
                           zFract="0.28715437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13618"
                           xFract="0.2531019"
                           y3="6.3569"
                           yFract="0.7531872"
                           z3="6.38658"
                           zFract="0.28742484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01126"
                           xFract="-0.00133412"
                           y3="6.31006"
                           yFract="0.74763744"
                           z3="4.24515"
                           zFract="0.19105086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36585"
                           xFract="0.75424763"
                           y3="2.09842"
                           yFract="0.24862796"
                           z3="6.36871"
                           zFract="0.28662061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1092"
                           xFract="0.24990521"
                           y3="2.10637"
                           yFract="0.24956991"
                           z3="6.35284"
                           zFract="0.28590639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22221"
                           xFract="0.50026185"
                           y3="6.33454"
                           yFract="0.75053791"
                           z3="8.66737"
                           zFract="0.39007066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="-0.05437"
                           yFract="-0.00644194"
                           z3="6.38219"
                           zFract="0.28722727"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0006"
                           xFract="-0.00007109"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="6.34282"
                           zFract="0.28545545"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32264"
                           xFract="0.74912796"
                           y3="4.20343"
                           yFract="0.49803673"
                           z3="8.4648"
                           zFract="0.3809541"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10495"
                           xFract="0.24940166"
                           y3="4.23224"
                           yFract="0.50145024"
                           z3="4.28487"
                           zFract="0.19283843"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21404"
                           xFract="0.49929384"
                           y3="6.34419"
                           yFract="0.75168128"
                           z3="4.18607"
                           zFract="0.18839199"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.2779"
                           xFract="0.74382701"
                           y3="6.3316"
                           yFract="0.75018957"
                           z3="6.39066"
                           zFract="0.28760846"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11453"
                           xFract="0.25053673"
                           y3="0.02451"
                           yFract="0.00290403"
                           z3="8.51584"
                           zFract="0.38325113"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22057"
                           xFract="0.50006754"
                           y3="2.09308"
                           yFract="0.24799526"
                           z3="4.27771"
                           zFract="0.1925162"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00232"
                           xFract="0.00027488"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="6.35267"
                           zFract="0.28589874"/>
                     <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="2.1692"
                           xFract="0.25701422"
                           y3="0.09868"
                           yFract="0.01169194"
                           z3="6.25955"
                           zFract="0.28170792"/>
                     <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="-0.00567"
                           xFract="-0.0006718"
                           y3="0.1551"
                           yFract="0.01837678"
                           z3="4.20058"
                           zFract="0.189045"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01128"
                           xFract="-0.00133649"
                           y3="0.00658"
                           yFract="0.00077962"
                           z3="8.47609"
                           zFract="0.3814622"/>
                     <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="2.03733"
                           xFract="0.24138981"
                           y3="2.07784"
                           yFract="0.24618957"
                           z3="4.05177"
                           zFract="0.18234788"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1333"
                           xFract="0.25276066"
                           y3="2.10919"
                           yFract="0.24990403"
                           z3="8.61018"
                           zFract="0.38749685"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25328"
                           xFract="0.50394313"
                           y3="2.26902"
                           yFract="0.26884123"
                           z3="6.3740"
                           zFract="0.28685869"/>
                     <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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                           xFract="0.74197156"
                           y3="-0.02736"
                           yFract="-0.00324171"
                           z3="6.34995"
                           zFract="0.28577633"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22207"
                           xFract="0.50024526"
                           y3="4.21992"
                           yFract="0.49999052"
                           z3="6.36644"
                           zFract="0.28651845"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32659"
                           xFract="0.74959597"
                           y3="0.03347"
                           yFract="0.00396564"
                           z3="8.44858"
                           zFract="0.38022412"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00187"
                           xFract="0.00022156"
                           y3="2.09622"
                           yFract="0.2483673"
                           z3="4.20419"
                           zFract="0.18920747"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.01602"
                           xFract="0.0018981"
                           y3="2.11912"
                           yFract="0.25108057"
                           z3="8.45745"
                           zFract="0.38062331"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33628"
                           xFract="0.75074408"
                           y3="-0.00877"
                           yFract="-0.0010391"
                           z3="4.20524"
                           zFract="0.18925473"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10234"
                           xFract="0.24909242"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="4.21179"
                           zFract="0.1895495"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01343"
                           xFract="-0.00159123"
                           y3="6.35231"
                           yFract="0.75264336"
                           z3="8.45773"
                           zFract="0.38063591"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23989"
                           xFract="0.50235664"
                           y3="2.09546"
                           yFract="0.24827725"
                           z3="8.45628"
                           zFract="0.38057066"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12769"
                           xFract="0.25209597"
                           y3="4.20995"
                           yFract="0.49880924"
                           z3="8.44899"
                           zFract="0.38024257"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33529"
                           xFract="0.75062678"
                           y3="4.19026"
                           yFract="0.4964763"
                           z3="4.23029"
                           zFract="0.19038209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01631"
                           xFract="-0.00193246"
                           y3="4.26835"
                           yFract="0.50572867"
                           z3="6.3801"
                           zFract="0.28713321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12939"
                           xFract="0.25229739"
                           y3="6.35561"
                           yFract="0.75303436"
                           z3="6.40163"
                           zFract="0.28810216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01263"
                           xFract="-0.00149645"
                           y3="6.29708"
                           yFract="0.74609953"
                           z3="4.25067"
                           zFract="0.19129928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36733"
                           xFract="0.75442299"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="6.38836"
                           zFract="0.28750495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11501"
                           xFract="0.2505936"
                           y3="2.10608"
                           yFract="0.24953555"
                           z3="6.37131"
                           zFract="0.28673762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="6.33436"
                           yFract="0.75051659"
                           z3="8.67423"
                           zFract="0.39037939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20421"
                           xFract="0.49812915"
                           y3="-0.05095"
                           yFract="-0.00603673"
                           z3="6.3922"
                           zFract="0.28767777"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00048"
                           xFract="-0.00005687"
                           y3="0.00147"
                           yFract="0.00017417"
                           z3="6.34828"
                           zFract="0.28570117"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32238"
                           xFract="0.74909716"
                           y3="4.20287"
                           yFract="0.49797038"
                           z3="8.47399"
                           zFract="0.38136769"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="4.23315"
                           yFract="0.50155806"
                           z3="4.29097"
                           zFract="0.19311296"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21142"
                           xFract="0.49898341"
                           y3="6.3432"
                           yFract="0.75156398"
                           z3="4.18244"
                           zFract="0.18822862"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.27063"
                           xFract="0.74296564"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="6.4067"
                           zFract="0.28833033"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11241"
                           xFract="0.25028555"
                           y3="0.03124"
                           yFract="0.00370142"
                           z3="8.5272"
                           zFract="0.38376238"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22117"
                           xFract="0.50013863"
                           y3="2.0834"
                           yFract="0.24684834"
                           z3="4.27952"
                           zFract="0.19259766"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00215"
                           xFract="0.00025474"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="6.37051"
                           zFract="0.28670162"/>
                     <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="2.16573"
                           xFract="0.25660308"
                           y3="0.12983"
                           yFract="0.0153827"
                           z3="6.27313"
                           zFract="0.28231908"/>
                     <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="-0.00509"
                           xFract="-0.00060308"
                           y3="0.1420"
                           yFract="0.01682464"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01096"
                           xFract="-0.00129858"
                           y3="0.0109"
                           yFract="0.00129147"
                           z3="8.47429"
                           zFract="0.38138119"/>
                     <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="2.05052"
                           xFract="0.24295261"
                           y3="2.07791"
                           yFract="0.24619787"
                           z3="4.05366"
                           zFract="0.18243294"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13612"
                           xFract="0.25309479"
                           y3="2.10975"
                           yFract="0.24997038"
                           z3="8.65496"
                           zFract="0.38951215"/>
                     <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="4.26441"
                           xFract="0.50526185"
                           y3="2.25599"
                           yFract="0.26729739"
                           z3="6.38779"
                           zFract="0.2874793"/>
                     <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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                           xFract="0.74168839"
                           y3="-0.02976"
                           yFract="-0.00352607"
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                           zFract="0.28628308"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50082464"
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                           yFract="0.00254502"
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                           xFract="0.50197393"
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                           xFract="0.7500"
                           y3="2.1100"
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                           zFract="0.38641809"/>
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00091351"
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                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a41" 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22389"
                           xFract="0.5004609"
                           y3="4.22323"
                           yFract="0.5003827"
                           z3="6.37025"
                           zFract="0.28668992"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32925"
                           xFract="0.74991114"
                           y3="0.03426"
                           yFract="0.00405924"
                           z3="8.45021"
                           zFract="0.38029748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="2.09569"
                           yFract="0.2483045"
                           z3="4.20642"
                           zFract="0.18930783"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0183"
                           xFract="0.00216825"
                           y3="2.11932"
                           yFract="0.25110427"
                           z3="8.45939"
                           zFract="0.38071062"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33602"
                           xFract="0.75071327"
                           y3="-0.00928"
                           yFract="-0.00109953"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10311"
                           xFract="0.24918365"
                           y3="-0.00836"
                           yFract="-0.00099052"
                           z3="4.21363"
                           zFract="0.18963231"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01263"
                           xFract="-0.00149645"
                           y3="6.35289"
                           yFract="0.75271209"
                           z3="8.46011"
                           zFract="0.38074302"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23998"
                           xFract="0.5023673"
                           y3="2.09676"
                           yFract="0.24843128"
                           z3="8.46345"
                           zFract="0.38089334"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12823"
                           xFract="0.25215995"
                           y3="4.20974"
                           yFract="0.49878436"
                           z3="8.45418"
                           zFract="0.38047615"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33424"
                           xFract="0.75050237"
                           y3="4.19011"
                           yFract="0.49645853"
                           z3="4.23232"
                           zFract="0.19047345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01553"
                           xFract="-0.00184005"
                           y3="4.26951"
                           yFract="0.50586611"
                           z3="6.38045"
                           zFract="0.28714896"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12792"
                           xFract="0.25212322"
                           y3="6.35556"
                           yFract="0.75302844"
                           z3="6.4055"
                           zFract="0.28827633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01306"
                           xFract="-0.00154739"
                           y3="6.2937"
                           yFract="0.74569905"
                           z3="4.25172"
                           zFract="0.19134653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36833"
                           xFract="0.75454147"
                           y3="2.0967"
                           yFract="0.24842417"
                           z3="6.39463"
                           zFract="0.28778713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1157"
                           xFract="0.25067536"
                           y3="2.1048"
                           yFract="0.24938389"
                           z3="6.37747"
                           zFract="0.28701485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22388"
                           xFract="0.50045972"
                           y3="6.33418"
                           yFract="0.75049526"
                           z3="8.67572"
                           zFract="0.39044644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2015"
                           xFract="0.49780806"
                           y3="-0.05003"
                           yFract="-0.00592773"
                           z3="6.39456"
                           zFract="0.28778398"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="6.35044"
                           zFract="0.28579838"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32239"
                           xFract="0.74909834"
                           y3="4.20295"
                           yFract="0.49797986"
                           z3="8.47679"
                           zFract="0.3814937"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10717"
                           xFract="0.24966469"
                           y3="4.23326"
                           yFract="0.50157109"
                           z3="4.29214"
                           zFract="0.19316562"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="4.18239"
                           zFract="0.18822637"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26792"
                           xFract="0.74264455"
                           y3="6.32638"
                           yFract="0.74957109"
                           z3="6.41115"
                           zFract="0.2885306"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11126"
                           xFract="0.25014929"
                           y3="0.0332"
                           yFract="0.00393365"
                           z3="8.52987"
                           zFract="0.38388254"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="2.07961"
                           yFract="0.24639929"
                           z3="4.27988"
                           zFract="0.19261386"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00186"
                           xFract="0.00022038"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="6.3748"
                           zFract="0.28689469"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21875"
                           xFract="0.4998519"
                           y3="4.20504"
                           yFract="0.49822749"
                           z3="6.38587"
                           zFract="0.28739289"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33598"
                           xFract="0.75070853"
                           y3="0.03633"
                           yFract="0.0043045"
                           z3="8.46032"
                           zFract="0.38075248"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00486"
                           xFract="0.00057583"
                           y3="2.08737"
                           yFract="0.24731872"
                           z3="4.20702"
                           zFract="0.18933483"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0244"
                           xFract="0.002891"
                           y3="2.11987"
                           yFract="0.25116943"
                           z3="8.47069"
                           zFract="0.38121917"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33602"
                           xFract="0.75071327"
                           y3="-0.00728"
                           yFract="-0.00086256"
                           z3="4.21197"
                           zFract="0.18955761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10123"
                           xFract="0.2489609"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="4.21829"
                           zFract="0.18984203"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01178"
                           xFract="-0.00139573"
                           y3="6.35686"
                           yFract="0.75318246"
                           z3="8.47045"
                           zFract="0.38120837"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24232"
                           xFract="0.50264455"
                           y3="2.09958"
                           yFract="0.2487654"
                           z3="8.4855"
                           zFract="0.38188569"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1288"
                           xFract="0.25222749"
                           y3="4.20487"
                           yFract="0.49820735"
                           z3="8.47025"
                           zFract="0.38119937"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33342"
                           xFract="0.75040521"
                           y3="4.18395"
                           yFract="0.49572867"
                           z3="4.24243"
                           zFract="0.19092844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01204"
                           xFract="-0.00142654"
                           y3="4.26741"
                           yFract="0.5056173"
                           z3="6.3912"
                           zFract="0.28763276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12507"
                           xFract="0.25178555"
                           y3="6.35727"
                           yFract="0.75323104"
                           z3="6.41466"
                           zFract="0.28868857"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01761"
                           xFract="-0.00208649"
                           y3="6.29295"
                           yFract="0.74561019"
                           z3="4.25377"
                           zFract="0.19143879"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.37164"
                           xFract="0.75493365"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="6.41475"
                           zFract="0.28869262"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11585"
                           xFract="0.25069313"
                           y3="2.10868"
                           yFract="0.2498436"
                           z3="6.40083"
                           zFract="0.28806616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22883"
                           xFract="0.50104621"
                           y3="6.33659"
                           yFract="0.75078081"
                           z3="8.68161"
                           zFract="0.39071152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19911"
                           xFract="0.49752488"
                           y3="-0.04833"
                           yFract="-0.0057263"
                           z3="6.40351"
                           zFract="0.28818677"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="0.00757"
                           yFract="0.00089692"
                           z3="6.35566"
                           zFract="0.2860333"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32598"
                           xFract="0.7495237"
                           y3="4.20264"
                           yFract="0.49794313"
                           z3="8.49157"
                           zFract="0.38215887"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11055"
                           xFract="0.25006517"
                           y3="4.22864"
                           yFract="0.5010237"
                           z3="4.29848"
                           zFract="0.19345095"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20621"
                           xFract="0.49836611"
                           y3="6.33953"
                           yFract="0.75112915"
                           z3="4.19729"
                           zFract="0.18889694"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.2610"
                           xFract="0.74182464"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="6.41995"
                           zFract="0.28892664"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="0.03751"
                           yFract="0.00444431"
                           z3="8.53944"
                           zFract="0.38431323"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="2.07298"
                           yFract="0.24561374"
                           z3="4.28664"
                           zFract="0.19291809"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00268"
                           xFract="-0.00031754"
                           y3="2.11878"
                           yFract="0.25104028"
                           z3="6.37887"
                           zFract="0.28707786"/>
                     <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="2.15349"
                           xFract="0.25515284"
                           y3="0.1530"
                           yFract="0.01812796"
                           z3="6.29297"
                           zFract="0.28321197"/>
                     <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="-0.00653"
                           xFract="-0.0007737"
                           y3="0.12553"
                           yFract="0.01487322"
                           z3="4.21451"
                           zFract="0.18967192"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00761"
                           xFract="-0.00090166"
                           y3="0.0178"
                           yFract="0.002109"
                           z3="8.48508"
                           zFract="0.38186679"/>
                     <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="2.05761"
                           xFract="0.24379265"
                           y3="2.07566"
                           yFract="0.24593128"
                           z3="4.05353"
                           zFract="0.18242709"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13485"
                           xFract="0.25294431"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="8.70987"
                           zFract="0.39198335"/>
                     <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="4.27474"
                           xFract="0.50648578"
                           y3="2.25463"
                           yFract="0.26713626"
                           z3="6.40784"
                           zFract="0.28838164"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.26742"
                           xFract="0.74258531"
                           y3="-0.04121"
                           yFract="-0.0048827"
                           z3="6.36909"
                           zFract="0.28663771"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.22739"
                           xFract="0.50087559"
                           y3="0.00909"
                           yFract="0.00107701"
                           z3="4.31956"
                           zFract="0.19439964"/>
                     <atom elementType="O"
                           id="a57"
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                           xFract="0.50160071"
                           y3="-0.02282"
                           yFract="-0.00270379"
                           z3="8.50189"
                           zFract="0.38262331"/>
                     <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="6.37993"
                           xFract="0.75591588"
                           y3="2.07603"
                           yFract="0.24597512"
                           z3="4.15185"
                           zFract="0.18685194"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34955"
                           xFract="0.75231635"
                           y3="2.08837"
                           yFract="0.2474372"
                           z3="8.60856"
                           zFract="0.38742394"/>
                     <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="0.05483"
                           xFract="0.00649645"
                           y3="6.35671"
                           yFract="0.75316469"
                           z3="6.42142"
                           zFract="0.2889928"/>
                     <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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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.17">
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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="0.00435308"
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                           y3="2.09613"
                           yFract="0.24835664"
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                           xFract="0.00326659"
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                           yFract="0.25117654"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           y3="2.1100"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75345616"
                           z3="8.47651"
                           zFract="0.3814811"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           xFract="0.7500"
                           y3="6.3300"
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                           z3="2.10979"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50286493"
                           y3="2.09624"
                           yFract="0.24836967"
                           z3="8.49787"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25206991"
                           y3="4.20317"
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                           z3="8.48261"
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                           y3="4.1809"
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                           z3="4.2492"
                           zFract="0.19123312"/>
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                           yFract="0.50549052"
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                           yFract="0.74633412"
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                           xFract="0.75501659"
                           y3="2.09801"
                           yFract="0.24857938"
                           z3="6.42356"
                           zFract="0.28908911"/>
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                           z3="0.0000"
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                           yFract="0.0000"
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                           yFract="0.7500"
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                           y3="2.11005"
                           yFract="0.25000592"
                           z3="6.41312"
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                           xFract="0.50113389"
                           y3="6.33948"
                           yFract="0.75112322"
                           z3="8.68562"
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                           y3="-0.0488"
                           yFract="-0.00578199"
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                           zFract="0.28853645"/>
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                     <bond atomRefs2="a30 a56" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22063"
                           xFract="0.50007464"
                           y3="4.20629"
                           yFract="0.49837559"
                           z3="6.40647"
                           zFract="0.28831998"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33311"
                           xFract="0.75036848"
                           y3="0.03603"
                           yFract="0.00426896"
                           z3="8.47911"
                           zFract="0.38159811"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00457"
                           xFract="0.00054147"
                           y3="2.09295"
                           yFract="0.24797986"
                           z3="4.20448"
                           zFract="0.18922052"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0292"
                           xFract="0.00345972"
                           y3="2.11747"
                           yFract="0.25088507"
                           z3="8.49824"
                           zFract="0.38245905"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33167"
                           xFract="0.75019787"
                           y3="-0.00573"
                           yFract="-0.00067891"
                           z3="4.21141"
                           zFract="0.1895324"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09854"
                           xFract="0.24864218"
                           y3="-0.00265"
                           yFract="-0.00031398"
                           z3="4.23153"
                           zFract="0.19043789"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0130"
                           xFract="-0.00154028"
                           y3="6.36127"
                           yFract="0.75370498"
                           z3="8.48313"
                           zFract="0.38177903"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24447"
                           xFract="0.50289929"
                           y3="2.09273"
                           yFract="0.24795379"
                           z3="8.50553"
                           zFract="0.38278713"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12752"
                           xFract="0.25207583"
                           y3="4.20345"
                           yFract="0.4980391"
                           z3="8.49416"
                           zFract="0.38227543"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33667"
                           xFract="0.75079028"
                           y3="4.18199"
                           yFract="0.49549645"
                           z3="4.25108"
                           zFract="0.19131773"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01022"
                           xFract="-0.0012109"
                           y3="4.26671"
                           yFract="0.50553436"
                           z3="6.40918"
                           zFract="0.28844194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12269"
                           xFract="0.25150355"
                           y3="6.35676"
                           yFract="0.75317062"
                           z3="6.4277"
                           zFract="0.28927543"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0234"
                           xFract="-0.00277251"
                           y3="6.30667"
                           yFract="0.74723578"
                           z3="4.25927"
                           zFract="0.19168632"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.37044"
                           xFract="0.75479147"
                           y3="2.10022"
                           yFract="0.24884123"
                           z3="6.42913"
                           zFract="0.28933978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11099"
                           xFract="0.2501173"
                           y3="2.10657"
                           yFract="0.2495936"
                           z3="6.42079"
                           zFract="0.28896445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22955"
                           xFract="0.50113152"
                           y3="6.34019"
                           yFract="0.75120735"
                           z3="8.69077"
                           zFract="0.39112376"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20487"
                           xFract="0.49820735"
                           y3="-0.04814"
                           yFract="-0.00570379"
                           z3="6.41704"
                           zFract="0.28879568"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00282"
                           xFract="-0.00033412"
                           y3="0.0043"
                           yFract="0.00050948"
                           z3="6.3625"
                           zFract="0.28634113"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33458"
                           xFract="0.75054265"
                           y3="4.20219"
                           yFract="0.49788981"
                           z3="8.50856"
                           zFract="0.38292349"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="4.22006"
                           yFract="0.50000711"
                           z3="4.31889"
                           zFract="0.19436949"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20195"
                           xFract="0.49786137"
                           y3="6.33049"
                           yFract="0.75005806"
                           z3="4.21433"
                           zFract="0.18966382"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26146"
                           xFract="0.74187915"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.41852"
                           zFract="0.28886229"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11174"
                           xFract="0.25020616"
                           y3="0.03683"
                           yFract="0.00436374"
                           z3="8.55977"
                           zFract="0.38522817"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22567"
                           xFract="0.5006718"
                           y3="2.08011"
                           yFract="0.24645853"
                           z3="4.3057"
                           zFract="0.19377588"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01213"
                           xFract="-0.0014372"
                           y3="2.12895"
                           yFract="0.25224526"
                           z3="6.38235"
                           zFract="0.28723447"/>
                     <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="2.14644"
                           xFract="0.25431754"
                           y3="0.1546"
                           yFract="0.01831754"
                           z3="6.30711"
                           zFract="0.28384833"/>
                     <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="-0.00609"
                           xFract="-0.00072156"
                           y3="0.12403"
                           yFract="0.0146955"
                           z3="4.21012"
                           zFract="0.18947435"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00858"
                           xFract="-0.00101659"
                           y3="0.01683"
                           yFract="0.00199408"
                           z3="8.51466"
                           zFract="0.38319802"/>
                     <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="2.04823"
                           xFract="0.24268128"
                           y3="2.07655"
                           yFract="0.24603673"
                           z3="4.04749"
                           zFract="0.18215527"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13713"
                           xFract="0.25321445"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="8.75196"
                           zFract="0.39387759"/>
                     <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="4.28266"
                           xFract="0.50742417"
                           y3="2.25405"
                           yFract="0.26706754"
                           z3="6.43086"
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                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" 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.21">
                  <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22124"
                           xFract="0.50014692"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="6.41163"
                           zFract="0.28855221"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33376"
                           xFract="0.7504455"
                           y3="0.0353"
                           yFract="0.00418246"
                           z3="8.48351"
                           zFract="0.38179613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00625"
                           xFract="0.00074052"
                           y3="2.09589"
                           yFract="0.2483282"
                           z3="4.20751"
                           zFract="0.18935689"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.02846"
                           xFract="0.00337204"
                           y3="2.11541"
                           yFract="0.250641"
                           z3="8.50339"
                           zFract="0.38269082"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32851"
                           xFract="0.74982346"
                           y3="-0.00484"
                           yFract="-0.00057346"
                           z3="4.21183"
                           zFract="0.18955131"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09978"
                           xFract="0.2487891"
                           y3="-0.00361"
                           yFract="-0.00042773"
                           z3="4.23287"
                           zFract="0.1904982"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01471"
                           xFract="-0.00174289"
                           y3="6.3612"
                           yFract="0.75369668"
                           z3="8.4880"
                           zFract="0.3819982"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24411"
                           xFract="0.50285664"
                           y3="2.09246"
                           yFract="0.2479218"
                           z3="8.50733"
                           zFract="0.38286814"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12826"
                           xFract="0.25216351"
                           y3="4.20389"
                           yFract="0.49809123"
                           z3="8.49674"
                           zFract="0.38239154"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33766"
                           xFract="0.75090758"
                           y3="4.18552"
                           yFract="0.49591469"
                           z3="4.24862"
                           zFract="0.19120702"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01026"
                           xFract="-0.00121564"
                           y3="4.26511"
                           yFract="0.50534479"
                           z3="6.41227"
                           zFract="0.28858101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12484"
                           xFract="0.25175829"
                           y3="6.35459"
                           yFract="0.75291351"
                           z3="6.43088"
                           zFract="0.28941854"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02149"
                           xFract="-0.00254621"
                           y3="6.30834"
                           yFract="0.74743365"
                           z3="4.25979"
                           zFract="0.19170972"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.37057"
                           xFract="0.75480687"
                           y3="2.10156"
                           yFract="0.2490"
                           z3="6.43014"
                           zFract="0.28938524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10908"
                           xFract="0.249891"
                           y3="2.10714"
                           yFract="0.24966114"
                           z3="6.4218"
                           zFract="0.2890099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23113"
                           xFract="0.50131872"
                           y3="6.33879"
                           yFract="0.75104147"
                           z3="8.69233"
                           zFract="0.39119397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20599"
                           xFract="0.49834005"
                           y3="-0.04878"
                           yFract="-0.00577962"
                           z3="6.41783"
                           zFract="0.28883123"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00367"
                           xFract="-0.00043483"
                           y3="0.00522"
                           yFract="0.00061848"
                           z3="6.36809"
                           zFract="0.28659271"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="4.20276"
                           yFract="0.49795735"
                           z3="8.51029"
                           zFract="0.38300135"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10847"
                           xFract="0.24981872"
                           y3="4.22134"
                           yFract="0.50015877"
                           z3="4.32365"
                           zFract="0.19458371"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19997"
                           xFract="0.49762678"
                           y3="6.33013"
                           yFract="0.7500154"
                           z3="4.21388"
                           zFract="0.18964356"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26465"
                           xFract="0.74225711"
                           y3="6.32888"
                           yFract="0.7498673"
                           z3="6.41988"
                           zFract="0.28892349"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1123"
                           xFract="0.25027251"
                           y3="0.03681"
                           yFract="0.00436137"
                           z3="8.56613"
                           zFract="0.3855144"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22397"
                           xFract="0.50047038"
                           y3="2.08172"
                           yFract="0.24664929"
                           z3="4.30997"
                           zFract="0.19396805"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01313"
                           xFract="-0.00155569"
                           y3="2.12779"
                           yFract="0.25210782"
                           z3="6.39093"
                           zFract="0.28762061"/>
                     <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="2.14717"
                           xFract="0.25440403"
                           y3="0.15111"
                           yFract="0.01790403"
                           z3="6.3100"
                           zFract="0.2839784"/>
                     <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="-0.00764"
                           xFract="-0.00090521"
                           y3="0.12843"
                           yFract="0.01521682"
                           z3="4.21149"
                           zFract="0.189536"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00713"
                           xFract="-0.00084479"
                           y3="0.01557"
                           yFract="0.00184479"
                           z3="8.51825"
                           zFract="0.38335959"/>
                     <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="2.04351"
                           xFract="0.24212204"
                           y3="2.07545"
                           yFract="0.2459064"
                           z3="4.0495"
                           zFract="0.18224572"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13963"
                           xFract="0.25351066"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="8.75353"
                           zFract="0.39394824"/>
                     <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="4.28211"
                           xFract="0.507359"
                           y3="2.24993"
                           yFract="0.26657938"
                           z3="6.4321"
                           zFract="0.28947345"/>
                     <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="6.2820"
                           xFract="0.7443128"
                           y3="-0.04587"
                           yFract="-0.00543483"
                           z3="6.37891"
                           zFract="0.28707966"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50000829"
                           y3="0.02363"
                           yFract="0.00279976"
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                           zFract="0.19470162"/>
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                           xFract="0.50246564"
                           y3="-0.02404"
                           yFract="-0.00284834"
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                           zFract="0.3835027"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.75732109"
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                           yFract="0.24661256"
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                           zFract="0.18689469"/>
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                           id="a60"
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                           xFract="0.75213626"
                           y3="2.08918"
                           yFract="0.24753318"
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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="0.26858057"
                           y3="4.07346"
                           yFract="0.48263744"
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                           zFract="0.28911476"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00036493"
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                           yFract="0.48293246"
                           z3="4.32528"
                           zFract="0.19465707"/>
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                           xFract="0.00163863"
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                           yFract="0.50254739"
                           z3="8.52048"
                           zFract="0.38345995"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.24025118"
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                           yFract="0.75290877"
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                           xFract="0.25236611"
                           y3="6.34223"
                           yFract="0.75144905"
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                           xFract="0.5000"
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                           xFract="0.73112559"
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                     <bond atomRefs2="a33 a69" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a41" 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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22144"
                           xFract="0.50017062"
                           y3="4.21432"
                           yFract="0.49932701"
                           z3="6.41372"
                           zFract="0.28864626"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33396"
                           xFract="0.75046919"
                           y3="0.03502"
                           yFract="0.00414929"
                           z3="8.48528"
                           zFract="0.38187579"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00691"
                           xFract="0.00081872"
                           y3="2.09679"
                           yFract="0.24843483"
                           z3="4.20857"
                           zFract="0.18940459"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.02823"
                           xFract="0.00334479"
                           y3="2.11461"
                           yFract="0.25054621"
                           z3="8.50553"
                           zFract="0.38278713"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32732"
                           xFract="0.74968246"
                           y3="-0.0045"
                           yFract="-0.00053318"
                           z3="4.21194"
                           zFract="0.18955626"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10021"
                           xFract="0.24884005"
                           y3="-0.00393"
                           yFract="-0.00046564"
                           z3="4.23351"
                           zFract="0.190527"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01536"
                           xFract="-0.00181991"
                           y3="6.36121"
                           yFract="0.75369787"
                           z3="8.48987"
                           zFract="0.38208236"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24398"
                           xFract="0.50284123"
                           y3="2.09228"
                           yFract="0.24790047"
                           z3="8.5081"
                           zFract="0.38290279"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12854"
                           xFract="0.25219668"
                           y3="4.20406"
                           yFract="0.49811137"
                           z3="8.49789"
                           zFract="0.38244329"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33804"
                           xFract="0.75095261"
                           y3="4.18681"
                           yFract="0.49606754"
                           z3="4.24776"
                           zFract="0.19116832"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01026"
                           xFract="-0.00121564"
                           y3="4.26456"
                           yFract="0.50527962"
                           z3="6.41354"
                           zFract="0.28863816"/>
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                           id="a22"
                           x3="2.12558"
                           xFract="0.25184597"
                           y3="6.35379"
                           yFract="0.75281872"
                           z3="6.43216"
                           zFract="0.28947615"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02081"
                           xFract="-0.00246564"
                           y3="6.3091"
                           yFract="0.7475237"
                           z3="4.26004"
                           zFract="0.19172097"/>
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                           id="a24"
                           x3="6.37056"
                           xFract="0.75480569"
                           y3="2.10209"
                           yFract="0.2490628"
                           z3="6.43059"
                           zFract="0.28940549"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10837"
                           xFract="0.24980687"
                           y3="2.10725"
                           yFract="0.24967417"
                           z3="6.42229"
                           zFract="0.28903195"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23168"
                           xFract="0.50138389"
                           y3="6.3383"
                           yFract="0.75098341"
                           z3="8.6930"
                           zFract="0.39122412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20645"
                           xFract="0.49839455"
                           y3="-0.04898"
                           yFract="-0.00580332"
                           z3="6.41822"
                           zFract="0.28884878"/>
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                           id="a31"
                           x3="-0.00401"
                           xFract="-0.00047512"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="6.37017"
                           zFract="0.28668632"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33741"
                           xFract="0.75087796"
                           y3="4.20296"
                           yFract="0.49798104"
                           z3="8.51105"
                           zFract="0.38303555"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10779"
                           xFract="0.24973815"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="4.3256"
                           zFract="0.19467147"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19922"
                           xFract="0.49753791"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="4.21375"
                           zFract="0.18963771"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26587"
                           xFract="0.74240166"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="6.42035"
                           zFract="0.28894464"/>
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                           x3="2.11253"
                           xFract="0.25029976"
                           y3="0.03679"
                           yFract="0.004359"
                           z3="8.56862"
                           zFract="0.38562646"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22335"
                           xFract="0.50039692"
                           y3="2.0824"
                           yFract="0.24672986"
                           z3="4.31174"
                           zFract="0.1940477"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01358"
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                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" 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.24">
                  <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22361"
                           xFract="0.50042773"
                           y3="4.20807"
                           yFract="0.49858649"
                           z3="6.41616"
                           zFract="0.28875608"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33344"
                           xFract="0.75040758"
                           y3="0.03565"
                           yFract="0.00422393"
                           z3="8.48888"
                           zFract="0.3820378"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00332"
                           xFract="0.00039336"
                           y3="2.09783"
                           yFract="0.24855806"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.02706"
                           xFract="0.00320616"
                           y3="2.1145"
                           yFract="0.25053318"
                           z3="8.51155"
                           zFract="0.38305806"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32627"
                           xFract="0.74955806"
                           y3="-0.00284"
                           yFract="-0.00033649"
                           z3="4.2131"
                           zFract="0.18960846"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0996"
                           xFract="0.24876777"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="4.23426"
                           zFract="0.19056076"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01584"
                           xFract="-0.00187678"
                           y3="6.35973"
                           yFract="0.75352251"
                           z3="8.49577"
                           zFract="0.38234788"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24504"
                           xFract="0.50296682"
                           y3="2.0922"
                           yFract="0.247891"
                           z3="8.50955"
                           zFract="0.38296805"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12827"
                           xFract="0.25216469"
                           y3="4.20372"
                           yFract="0.49807109"
                           z3="8.50116"
                           zFract="0.38259046"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33755"
                           xFract="0.75089455"
                           y3="4.18908"
                           yFract="0.49633649"
                           z3="4.24615"
                           zFract="0.19109586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.0110"
                           xFract="-0.00130332"
                           y3="4.26206"
                           yFract="0.50498341"
                           z3="6.41888"
                           zFract="0.28887849"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1274"
                           xFract="0.25206161"
                           y3="6.3534"
                           yFract="0.75277251"
                           z3="6.43575"
                           zFract="0.28963771"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02015"
                           xFract="-0.00238744"
                           y3="6.31104"
                           yFract="0.74775355"
                           z3="4.26111"
                           zFract="0.19176913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.37013"
                           xFract="0.75475474"
                           y3="2.10295"
                           yFract="0.24916469"
                           z3="6.43233"
                           zFract="0.2894838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10723"
                           xFract="0.2496718"
                           y3="2.10379"
                           yFract="0.24926422"
                           z3="6.42463"
                           zFract="0.28913726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23376"
                           xFract="0.50163033"
                           y3="6.33831"
                           yFract="0.7509846"
                           z3="8.69622"
                           zFract="0.39136904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20796"
                           xFract="0.49857346"
                           y3="-0.04959"
                           yFract="-0.00587559"
                           z3="6.42075"
                           zFract="0.28896265"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00298"
                           xFract="-0.00035308"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="6.37636"
                           zFract="0.2869649"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="4.2021"
                           yFract="0.49787915"
                           z3="8.51407"
                           zFract="0.38317147"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="4.22382"
                           yFract="0.50045261"
                           z3="4.32739"
                           zFract="0.19475203"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19807"
                           xFract="0.49740166"
                           y3="6.33125"
                           yFract="0.7501481"
                           z3="4.2131"
                           zFract="0.18960846"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.27113"
                           xFract="0.74302488"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="6.42221"
                           zFract="0.28902835"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11421"
                           xFract="0.25049882"
                           y3="0.03666"
                           yFract="0.0043436"
                           z3="8.57552"
                           zFract="0.38593699"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22163"
                           xFract="0.50019313"
                           y3="2.08579"
                           yFract="0.24713152"
                           z3="4.31468"
                           zFract="0.19418002"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01397"
                           xFract="-0.00165521"
                           y3="2.12587"
                           yFract="0.25188033"
                           z3="6.40843"
                           zFract="0.28840819"/>
                     <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="2.14746"
                           xFract="0.25443839"
                           y3="0.14619"
                           yFract="0.01732109"
                           z3="6.31368"
                           zFract="0.28414401"/>
                     <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="-0.00908"
                           xFract="-0.00107583"
                           y3="0.13379"
                           yFract="0.0158519"
                           z3="4.21562"
                           zFract="0.18972187"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00486"
                           xFract="-0.00057583"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="8.52511"
                           zFract="0.38366832"/>
                     <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="2.03588"
                           xFract="0.24121801"
                           y3="2.0738"
                           yFract="0.2457109"
                           z3="4.05309"
                           zFract="0.18240729"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1431"
                           xFract="0.2539218"
                           y3="2.10901"
                           yFract="0.2498827"
                           z3="8.75479"
                           zFract="0.39400495"/>
                     <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="4.28002"
                           xFract="0.50711137"
                           y3="2.25007"
                           yFract="0.26659597"
                           z3="6.43567"
                           zFract="0.28963411"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74470024"
                           y3="-0.04133"
                           yFract="-0.00489692"
                           z3="6.38388"
                           zFract="0.28730333"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a56"
                           x3="4.22008"
                           xFract="0.50000948"
                           y3="0.03156"
                           yFract="0.00373934"
                           z3="4.32797"
                           zFract="0.19477813"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.24065"
                           xFract="0.50244668"
                           y3="-0.0258"
                           yFract="-0.00305687"
                           z3="8.52642"
                           zFract="0.38372727"/>
                     <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="6.39773"
                           xFract="0.75802488"
                           y3="2.08364"
                           yFract="0.24687678"
                           z3="4.15273"
                           zFract="0.18689154"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34813"
                           xFract="0.7521481"
                           y3="2.08976"
                           yFract="0.2476019"
                           z3="8.64459"
                           zFract="0.38904545"/>
                     <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="0.05382"
                           xFract="0.00637678"
                           y3="6.34451"
                           yFract="0.75171919"
                           z3="6.44495"
                           zFract="0.29005176"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.26396"
                           xFract="0.26824171"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.25">
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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="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.21388"
                           yFract="0.49927488"
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                           y3="0.03702"
                           yFract="0.00438626"
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                           zFract="0.38210441"/>
                     <atom elementType="Ni"
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                           x3="0.00013"
                           xFract="0.0000154"
                           y3="2.0973"
                           yFract="0.24849526"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00321682"
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                           z3="8.51603"
                           zFract="0.38325968"/>
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           zFract="0.19056886"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00172275"
                           y3="6.35834"
                           yFract="0.75335782"
                           z3="8.4990"
                           zFract="0.38249325"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.24668"
                           xFract="0.50316114"
                           y3="2.09269"
                           yFract="0.24794905"
                           z3="8.51158"
                           zFract="0.38305941"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25209953"
                           y3="4.20273"
                           yFract="0.49795379"
                           z3="8.50435"
                           zFract="0.38273402"/>
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                           xFract="0.75082109"
                           y3="4.18951"
                           yFract="0.49638744"
                           z3="4.24777"
                           zFract="0.19116877"/>
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                           y3="4.2604"
                           yFract="0.50478673"
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                           zFract="0.28906346"/>
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                           z3="6.43732"
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                           yFract="0.74786019"
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                           y3="2.10227"
                           yFract="0.24908412"
                           z3="6.43466"
                           zFract="0.28958866"/>
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                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.24962204"
                           y3="2.10189"
                           yFract="0.2490391"
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                           xFract="0.50172038"
                           y3="6.33838"
                           yFract="0.75099289"
                           z3="8.69829"
                           zFract="0.3914622"/>
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                           xFract="0.49862678"
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                           yFract="-0.0059763"
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                           zFract="0.28906211"/>
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                           xFract="-0.00006754"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="6.38014"
                           zFract="0.28713501"/>
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                           x3="6.34109"
                           xFract="0.75131398"
                           y3="4.20076"
                           yFract="0.49772038"
                           z3="8.51728"
                           zFract="0.38331593"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10611"
                           xFract="0.2495391"
                           y3="4.22471"
                           yFract="0.50055806"
                           z3="4.32703"
                           zFract="0.19473582"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19946"
                           xFract="0.49756635"
                           y3="6.33409"
                           yFract="0.7504846"
                           z3="4.21335"
                           zFract="0.18961971"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.27357"
                           xFract="0.74331398"
                           y3="6.33131"
                           yFract="0.75015521"
                           z3="6.42305"
                           zFract="0.28906616"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11516"
                           xFract="0.25061137"
                           y3="0.03652"
                           yFract="0.00432701"
                           z3="8.57936"
                           zFract="0.38610981"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22049"
                           xFract="0.50005806"
                           y3="2.08736"
                           yFract="0.24731754"
                           z3="4.31374"
                           zFract="0.19413771"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           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="-0.01234"
                           xFract="-0.00146209"
                           y3="2.12416"
                           yFract="0.25167773"
                           z3="6.41912"
                           zFract="0.28888929"/>
                     <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="2.14761"
                           xFract="0.25445616"
                           y3="0.14336"
                           yFract="0.01698578"
                           z3="6.31389"
                           zFract="0.28415347"/>
                     <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="-0.00917"
                           xFract="-0.00108649"
                           y3="0.13359"
                           yFract="0.0158282"
                           z3="4.21907"
                           zFract="0.18987714"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00424"
                           xFract="-0.00050237"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="8.52992"
                           zFract="0.38388479"/>
                     <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="2.03255"
                           xFract="0.24082346"
                           y3="2.0741"
                           yFract="0.24574645"
                           z3="4.05524"
                           zFract="0.18250405"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14397"
                           xFract="0.25402488"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="8.75409"
                           zFract="0.39397345"/>
                     <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="4.27795"
                           xFract="0.50686611"
                           y3="2.24989"
                           yFract="0.26657464"
                           z3="6.43774"
                           zFract="0.28972727"/>
                     <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="6.28517"
                           xFract="0.74468839"
                           y3="-0.0369"
                           yFract="-0.00437204"
                           z3="6.38756"
                           zFract="0.28746895"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50007938"
                           y3="0.0339"
                           yFract="0.00401659"
                           z3="4.32903"
                           zFract="0.19482583"/>
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                           xFract="0.50254147"
                           y3="-0.02829"
                           yFract="-0.0033519"
                           z3="8.52831"
                           zFract="0.38381233"/>
                     <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="6.40143"
                           xFract="0.75846327"
                           y3="2.08453"
                           yFract="0.24698223"
                           z3="4.15232"
                           zFract="0.18687309"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34789"
                           xFract="0.75211967"
                           y3="2.08847"
                           yFract="0.24744905"
                           z3="8.64863"
                           zFract="0.38922727"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00610427"
                           y3="6.34533"
                           yFract="0.75181635"
                           z3="6.44702"
                           zFract="0.29014491"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26829028"
                           y3="4.07593"
                           yFract="0.48293009"
                           z3="6.43386"
                           zFract="0.28955266"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00050474"
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                           yFract="0.4826718"
                           z3="4.32716"
                           zFract="0.19474167"/>
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                           id="a67"
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                           xFract="0.00177488"
                           y3="4.24221"
                           yFract="0.50263152"
                           z3="8.54174"
                           zFract="0.38441674"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24090047"
                           y3="6.35494"
                           yFract="0.75295498"
                           z3="4.31084"
                           zFract="0.1940072"/>
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                           id="a70"
                           x3="2.13511"
                           xFract="0.25297512"
                           y3="6.34241"
                           yFract="0.75147038"
                           z3="8.58744"
                           zFract="0.38647345"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a72"
                           x3="4.14451"
                           xFract="0.49105569"
                           y3="6.13666"
                           yFract="0.72709242"
                           z3="6.2491"
                           zFract="0.28123762"/>
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                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a74"
                           x3="6.17556"
                           xFract="0.73170142"
                           y3="4.24788"
                           yFract="0.50330332"
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                           zFract="0.28518002"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a76"
                           x3="4.22161"
                           xFract="0.50019076"
                           y3="4.15214"
                           yFract="0.49195972"
                           z3="4.18535"
                           zFract="0.18835959"/>
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                           xFract="0.50145498"
                           y3="4.24335"
                           yFract="0.50276659"
                           z3="8.60196"
                           zFract="0.38712691"/>
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                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75491232"
                           y3="6.31981"
                           yFract="0.74879265"
                           z3="4.21227"
                           zFract="0.18957111"/>
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                           x3="6.31354"
                           xFract="0.74804976"
                           y3="6.35506"
                           yFract="0.75296919"
                           z3="8.56833"
                           zFract="0.38561341"/>
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                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a63" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
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                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
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                     <bond atomRefs2="a25 a58" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a29 a80" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.004 0.007 0.008 0.003 0.005 0.008 0.005 0.005 0.006 0.004 0.003 0.003 -0.000 0.003 0.002 0.001 0.003 -0.000 -0.001 0.001 0.002 -0.003 0.001 -0.000 0.006 -0.004 0.001 0.000 -0.006 -0.004 -0.003 0.005 0.005 -0.003 -0.003 0.007 -0.002 0.006 0.002 -0.002 0.015 0.009 0.008 0.008 0.000 0.012 0.009 0.009 0.011 0.005 0.018 0.000 0.012 0.015 0.005 0.011 0.009 0.006 0.012 0.008 0.002 -0.001 0.006 0.002 0.001 0.001 0.003 0.005 0.004 0.006 0.004 0.003 0.005 0.003 0.005 0.006 0.009 -0.002 0.002 0.008</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.004 -0.001 0.009 0.002 0.009 0.010 0.005 0.003 0.009 0.005 0.003 0.005 0.000 0.004 0.004 0.002 0.005 0.001 0.000 0.003 0.002 -0.002 0.002 0.001 0.006 -0.004 0.001 -0.000 -0.003 -0.002 -0.001 0.005 0.008 0.000 -0.004 0.006 0.004 0.007 0.005 -0.002 0.161 0.091 0.093 0.127 0.003 0.109 0.103 0.100 0.110 0.075 0.246 -0.002 0.163 0.186 0.084 0.203 0.161 0.064 0.129 0.100 0.019 0.001 0.102 0.024 -0.016 -0.043 0.015 0.059 0.095 0.122 0.065 0.052 0.072 0.032 0.036 0.085 0.182 -0.029 0.020 0.116</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.417 0.826 1.480 1.116 1.478 1.510 1.266 1.004 1.544 1.546 0.001 0.002 -0.000 0.001 0.002 0.001 0.002 0.000 -0.000 0.001 -0.368 0.391 -0.388 0.014 -0.393 0.548 0.114 0.049 0.525 0.365 0.001 0.005 0.012 -0.004 -0.007 0.005 0.014 0.009 0.010 -0.001 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">1.426 0.832 1.497 1.121 1.492 1.528 1.276 1.012 1.560 1.555 0.006 0.009 -0.000 0.009 0.008 0.004 0.010 0.001 -0.001 0.005 -0.364 0.386 -0.384 0.014 -0.382 0.540 0.116 0.048 0.515 0.359 -0.003 0.015 0.026 -0.007 -0.013 0.018 0.016 0.022 0.017 -0.006 0.176 0.100 0.101 0.135 0.003 0.121 0.111 0.109 0.121 0.080 0.263 -0.001 0.175 0.201 0.089 0.214 0.171 0.069 0.140 0.108 0.020 0.001 0.109 0.026 -0.015 -0.041 0.018 0.064 0.099 0.128 0.069 0.055 0.078 0.035 0.041 0.091 0.191 -0.031 0.022 0.124</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.327</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.427</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.096</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.850</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.69729376</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.68409295</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.69069335</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6426</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1063425E-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="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.22269"
                        xFract="0.50031872"
                        y3="4.21388"
                        yFract="0.49927488"
                        z3="6.41528"
                        zFract="0.28871647"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.33345"
                        xFract="0.75040877"
                        y3="0.03702"
                        yFract="0.00438626"
                        z3="8.49036"
                        zFract="0.38210441"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.00013"
                        xFract="0.0000154"
                        y3="2.0973"
                        yFract="0.24849526"
                        z3="4.21177"
                        zFract="0.1895486"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.02715"
                        xFract="0.00321682"
                        y3="2.11517"
                        yFract="0.25061256"
                        z3="8.51603"
                        zFract="0.38325968"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3277"
                        xFract="0.74972749"
                        y3="-0.0017"
                        yFract="-0.00020142"
                        z3="4.21456"
                        zFract="0.18967417"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.09749"
                        xFract="0.24851777"
                        y3="-0.00428"
                        yFract="-0.00050711"
                        z3="4.23444"
                        zFract="0.19056886"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="-0.01454"
                        xFract="-0.00172275"
                        y3="6.35834"
                        yFract="0.75335782"
                        z3="8.4990"
                        zFract="0.38249325"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.24668"
                        xFract="0.50316114"
                        y3="2.09269"
                        yFract="0.24794905"
                        z3="8.51158"
                        zFract="0.38305941"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.12772"
                        xFract="0.25209953"
                        y3="4.20273"
                        yFract="0.49795379"
                        z3="8.50435"
                        zFract="0.38273402"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.33693"
                        xFract="0.75082109"
                        y3="4.18951"
                        yFract="0.49638744"
                        z3="4.24777"
                        zFract="0.19116877"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-0.01134"
                        xFract="-0.0013436"
                        y3="4.2604"
                        yFract="0.50478673"
                        z3="6.42299"
                        zFract="0.28906346"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.12873"
                        xFract="0.25221919"
                        y3="6.35437"
                        yFract="0.75288744"
                        z3="6.43732"
                        zFract="0.28970837"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.02044"
                        xFract="-0.0024218"
                        y3="6.31194"
                        yFract="0.74786019"
                        z3="4.26251"
                        zFract="0.19183213"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.37024"
                        xFract="0.75476777"
                        y3="2.10227"
                        yFract="0.24908412"
                        z3="6.43466"
                        zFract="0.28958866"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.10681"
                        xFract="0.24962204"
                        y3="2.10189"
                        yFract="0.2490391"
                        z3="6.42771"
                        zFract="0.28927588"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.23452"
                        xFract="0.50172038"
                        y3="6.33838"
                        yFract="0.75099289"
                        z3="8.69829"
                        zFract="0.3914622"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.20841"
                        xFract="0.49862678"
                        y3="-0.05044"
                        yFract="-0.0059763"
                        z3="6.42296"
                        zFract="0.28906211"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="-0.00057"
                        xFract="-0.00006754"
                        y3="0.00421"
                        yFract="0.00049882"
                        z3="6.38014"
                        zFract="0.28713501"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.34109"
                        xFract="0.75131398"
                        y3="4.20076"
                        yFract="0.49772038"
                        z3="8.51728"
                        zFract="0.38331593"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.10611"
                        xFract="0.2495391"
                        y3="4.22471"
                        yFract="0.50055806"
                        z3="4.32703"
                        zFract="0.19473582"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.19946"
                        xFract="0.49756635"
                        y3="6.33409"
                        yFract="0.7504846"
                        z3="4.21335"
                        zFract="0.18961971"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.27357"
                        xFract="0.74331398"
                        y3="6.33131"
                        yFract="0.75015521"
                        z3="6.42305"
                        zFract="0.28906616"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.11516"
                        xFract="0.25061137"
                        y3="0.03652"
                        yFract="0.00432701"
                        z3="8.57936"
                        zFract="0.38610981"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.22049"
                        xFract="0.50005806"
                        y3="2.08736"
                        yFract="0.24731754"
                        z3="4.31374"
                        zFract="0.19413771"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.01234"
                        xFract="-0.00146209"
                        y3="2.12416"
                        yFract="0.25167773"
                        z3="6.41912"
                        zFract="0.28888929"/>
                  <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="2.14761"
                        xFract="0.25445616"
                        y3="0.14336"
                        yFract="0.01698578"
                        z3="6.31389"
                        zFract="0.28415347"/>
                  <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="-0.00917"
                        xFract="-0.00108649"
                        y3="0.13359"
                        yFract="0.0158282"
                        z3="4.21907"
                        zFract="0.18987714"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.00424"
                        xFract="-0.00050237"
                        y3="0.0120"
                        yFract="0.0014218"
                        z3="8.52992"
                        zFract="0.38388479"/>
                  <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="2.03255"
                        xFract="0.24082346"
                        y3="2.0741"
                        yFract="0.24574645"
                        z3="4.05524"
                        zFract="0.18250405"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.14397"
                        xFract="0.25402488"
                        y3="2.10904"
                        yFract="0.24988626"
                        z3="8.75409"
                        zFract="0.39397345"/>
                  <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="4.27795"
                        xFract="0.50686611"
                        y3="2.24989"
                        yFract="0.26657464"
                        z3="6.43774"
                        zFract="0.28972727"/>
                  <atom elementType="O"
                        id="a53"
                        x3="6.3300"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.28517"
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                        y3="-0.0369"
                        yFract="-0.00437204"
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                        zFract="0.28746895"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
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                        y3="0.0000"
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                        yFract="0.00401659"
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                        id="a58"
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                        id="a60"
                        x3="6.34789"
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                        id="a61"
                        x3="0.0000"
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                        id="a62"
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                        id="a63"
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                        yFract="0.5000"
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                        zFract="0.09495005"/>
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                        id="a64"
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                        x3="0.0000"
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                        id="a66"
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                        id="a67"
                        x3="0.01498"
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                        id="a68"
                        x3="2.1100"
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                        x3="2.0332"
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                        id="a70"
                        x3="2.13511"
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         </module>
      </module>
   </module>
</module>
