<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="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="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        y3="6.3300"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a36 a62" order="S"/>
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                  <bond atomRefs2="a37 a59" order="S"/>
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                  <bond atomRefs2="a37 a56" order="S"/>
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                  <bond atomRefs2="a38 a54" order="S"/>
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                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a40 a68" order="S"/>
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                  <bond atomRefs2="a40 a71" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a34 a59" 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 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="2.10917"
                           xFract="0.24990166"
                           y3="2.11018"
                           yFract="0.25002133"
                           z3="6.32468"
                           zFract="0.28463906"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33237"
                           xFract="0.75028081"
                           y3="4.22013"
                           yFract="0.5000154"
                           z3="4.22478"
                           zFract="0.19013411"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="0.00518"
                           yFract="0.00061374"
                           z3="8.42626"
                           zFract="0.37921962"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22855"
                           xFract="0.50101303"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="8.43242"
                           zFract="0.37949685"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22949"
                           xFract="0.50112441"
                           y3="4.21636"
                           yFract="0.49956872"
                           z3="6.33593"
                           zFract="0.28514536"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00799"
                           xFract="-0.00094668"
                           y3="2.1142"
                           yFract="0.25049763"
                           z3="8.43128"
                           zFract="0.37944554"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="6.33374"
                           zFract="0.2850468"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01134"
                           xFract="-0.0013436"
                           y3="6.32561"
                           yFract="0.74947986"
                           z3="4.22625"
                           zFract="0.19020027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.22733"
                           zFract="0.19024887"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1124"
                           xFract="0.25028436"
                           y3="0.01251"
                           yFract="0.00148223"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10899"
                           xFract="0.24988033"
                           y3="4.21212"
                           yFract="0.49906635"
                           z3="8.41769"
                           zFract="0.37883393"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33227"
                           xFract="0.75026896"
                           y3="2.12087"
                           yFract="0.25128791"
                           z3="6.3336"
                           zFract="0.2850405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00238"
                           xFract="0.00028199"
                           y3="2.11187"
                           yFract="0.25022156"
                           z3="4.21613"
                           zFract="0.18974482"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10858"
                           xFract="0.24983175"
                           y3="6.32863"
                           yFract="0.74983768"
                           z3="6.33099"
                           zFract="0.28492304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33166"
                           xFract="0.75019668"
                           y3="6.32367"
                           yFract="0.74925"
                           z3="6.33234"
                           zFract="0.2849838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21791"
                           xFract="0.49975237"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33149"
                           xFract="0.75017654"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="8.47659"
                           zFract="0.3814847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00781"
                           xFract="-0.00092536"
                           y3="4.22101"
                           yFract="0.50011967"
                           z3="6.33983"
                           zFract="0.28532088"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22981"
                           xFract="0.50116232"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="8.44389"
                           zFract="0.38001305"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22583"
                           xFract="0.50069076"
                           y3="6.32723"
                           yFract="0.7496718"
                           z3="4.22589"
                           zFract="0.19018407"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00975"
                           xFract="-0.00115521"
                           y3="6.32728"
                           yFract="0.74967773"
                           z3="8.44146"
                           zFract="0.37990369"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33151"
                           xFract="0.75017891"
                           y3="0.00233"
                           yFract="0.00027607"
                           z3="4.20601"
                           zFract="0.18928938"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22043"
                           xFract="0.50005095"
                           y3="0.00103"
                           yFract="0.00012204"
                           z3="6.33532"
                           zFract="0.28511791"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10872"
                           xFract="0.24984834"
                           y3="0.00653"
                           yFract="0.0007737"
                           z3="8.44178"
                           zFract="0.37991809"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="0.00545"
                           xFract="0.00064573"
                           y3="2.08745"
                           yFract="0.2473282"
                           z3="6.35265"
                           zFract="0.28589784"/>
                     <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="2.09031"
                           xFract="0.24766706"
                           y3="0.02862"
                           yFract="0.003391"
                           z3="6.31038"
                           zFract="0.2839955"/>
                     <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="0.0173"
                           xFract="0.00204976"
                           y3="-0.01471"
                           yFract="-0.00174289"
                           z3="4.22505"
                           zFract="0.19014626"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02438"
                           xFract="-0.00288863"
                           y3="0.00799"
                           yFract="0.00094668"
                           z3="8.43436"
                           zFract="0.37958416"/>
                     <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="2.11132"
                           xFract="0.2501564"
                           y3="2.11131"
                           yFract="0.25015521"
                           z3="4.25346"
                           zFract="0.19142484"/>
                     <atom elementType="O"
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                           x3="2.10957"
                           xFract="0.24994905"
                           y3="2.11266"
                           yFract="0.25031517"
                           z3="8.4355"
                           zFract="0.37963546"/>
                     <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="4.21543"
                           xFract="0.49945853"
                           y3="2.13336"
                           yFract="0.25276777"
                           z3="6.35356"
                           zFract="0.28593879"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.35239"
                           xFract="0.75265284"
                           y3="0.02406"
                           yFract="0.00285071"
                           z3="6.35292"
                           zFract="0.28590999"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49837559"
                           y3="0.00142"
                           yFract="0.00016825"
                           z3="4.23453"
                           zFract="0.19057291"/>
                     <atom elementType="O"
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                           x3="4.24278"
                           xFract="0.50269905"
                           y3="0.00773"
                           yFract="0.00091588"
                           z3="8.45293"
                           zFract="0.38041989"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3283"
                           xFract="0.74979858"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10832"
                           xFract="0.24980095"
                           y3="2.1099"
                           yFract="0.24998815"
                           z3="6.32696"
                           zFract="0.28474167"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33761"
                           xFract="0.75090166"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="4.21158"
                           zFract="0.18954005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33283"
                           xFract="0.75033531"
                           y3="0.01661"
                           yFract="0.00196801"
                           z3="8.41757"
                           zFract="0.37882853"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24431"
                           xFract="0.50288033"
                           y3="2.12035"
                           yFract="0.2512263"
                           z3="8.42709"
                           zFract="0.37925698"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2468"
                           xFract="0.50317536"
                           y3="4.20228"
                           yFract="0.49790047"
                           z3="6.33853"
                           zFract="0.28526238"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02251"
                           xFract="-0.00266706"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="8.42241"
                           zFract="0.37904635"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00648"
                           xFract="-0.00076777"
                           y3="0.01301"
                           yFract="0.00154147"
                           z3="6.33388"
                           zFract="0.28505311"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01851"
                           xFract="-0.00219313"
                           y3="6.31855"
                           yFract="0.74864336"
                           z3="4.22745"
                           zFract="0.19025428"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10683"
                           xFract="0.24962441"
                           y3="4.19619"
                           yFract="0.49717891"
                           z3="4.2397"
                           zFract="0.19080558"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="0.02383"
                           yFract="0.00282346"
                           z3="4.2113"
                           zFract="0.18952745"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10852"
                           xFract="0.24982464"
                           y3="4.19804"
                           yFract="0.4973981"
                           z3="8.37858"
                           zFract="0.37707381"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33735"
                           xFract="0.75087085"
                           y3="2.13712"
                           yFract="0.25321327"
                           z3="6.34041"
                           zFract="0.28534698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00355"
                           xFract="0.00042062"
                           y3="2.11525"
                           yFract="0.25062204"
                           z3="4.21874"
                           zFract="0.18986229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1016"
                           xFract="0.24900474"
                           y3="6.32833"
                           yFract="0.74980213"
                           z3="6.33193"
                           zFract="0.28496535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33855"
                           xFract="0.75101303"
                           y3="6.30979"
                           yFract="0.74760545"
                           z3="6.34115"
                           zFract="0.28538029"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21759"
                           xFract="0.49971445"
                           y3="2.12718"
                           yFract="0.25203555"
                           z3="4.22185"
                           zFract="0.19000225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33235"
                           xFract="0.75027844"
                           y3="4.2050"
                           yFract="0.49822275"
                           z3="8.54215"
                           zFract="0.38443519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02505"
                           xFract="-0.00296801"
                           y3="4.22165"
                           yFract="0.5001955"
                           z3="6.3481"
                           zFract="0.28569307"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24555"
                           xFract="0.50302725"
                           y3="6.32062"
                           yFract="0.74888863"
                           z3="8.45416"
                           zFract="0.38047525"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22759"
                           xFract="0.50089929"
                           y3="6.31835"
                           yFract="0.74861967"
                           z3="4.23454"
                           zFract="0.19057336"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0254"
                           xFract="-0.00300948"
                           y3="6.32374"
                           yFract="0.74925829"
                           z3="8.44084"
                           zFract="0.37987579"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34001"
                           xFract="0.75118602"
                           y3="0.01069"
                           yFract="0.00126659"
                           z3="4.19355"
                           zFract="0.18872862"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22347"
                           xFract="0.50041114"
                           y3="0.00466"
                           yFract="0.00055213"
                           z3="6.35095"
                           zFract="0.28582133"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10378"
                           xFract="0.24926303"
                           y3="0.01732"
                           yFract="0.00205213"
                           z3="8.43844"
                           zFract="0.37976778"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="0.01187"
                           xFract="0.0014064"
                           y3="2.04576"
                           yFract="0.24238863"
                           z3="6.39049"
                           zFract="0.28760081"/>
                     <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="2.0659"
                           xFract="0.24477488"
                           y3="0.0892"
                           yFract="0.01056872"
                           z3="6.29982"
                           zFract="0.28352025"/>
                     <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="0.03023"
                           xFract="0.00358175"
                           y3="-0.02764"
                           yFract="-0.00327488"
                           z3="4.22662"
                           zFract="0.19021692"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06229"
                           xFract="-0.00738033"
                           y3="0.01643"
                           yFract="0.00194668"
                           z3="8.42774"
                           zFract="0.37928623"/>
                     <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="2.11285"
                           xFract="0.25033768"
                           y3="2.11558"
                           yFract="0.25066114"
                           z3="4.31525"
                           zFract="0.19420567"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10864"
                           xFract="0.24983886"
                           y3="2.10506"
                           yFract="0.24941469"
                           z3="8.42308"
                           zFract="0.37907651"/>
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                           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="4.21086"
                           xFract="0.49891706"
                           y3="2.16728"
                           yFract="0.25678673"
                           z3="6.39821"
                           zFract="0.28794824"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75616232"
                           y3="0.06434"
                           yFract="0.00762322"
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                           zFract="0.28691899"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49720735"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.5000"
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                           xFract="0.00186848"
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a38 a56" order="S"/>
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                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" 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.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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                           x3="2.10851"
                           xFract="0.24982346"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="6.33609"
                           zFract="0.28515257"/>
                     <atom elementType="Ni"
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                           x3="6.34023"
                           xFract="0.75121209"
                           y3="4.20549"
                           yFract="0.49828081"
                           z3="4.19025"
                           zFract="0.18858011"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="0.02231"
                           yFract="0.00264336"
                           z3="8.42589"
                           zFract="0.37920297"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25028"
                           xFract="0.50358768"
                           y3="2.12396"
                           yFract="0.25165403"
                           z3="8.43084"
                           zFract="0.37942574"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2532"
                           xFract="0.50393365"
                           y3="4.19156"
                           yFract="0.49663033"
                           z3="6.33287"
                           zFract="0.28500765"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02785"
                           xFract="-0.00329976"
                           y3="2.12065"
                           yFract="0.25126185"
                           z3="8.42379"
                           zFract="0.37910846"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00789"
                           xFract="-0.00093483"
                           y3="0.01896"
                           yFract="0.00224645"
                           z3="6.32843"
                           zFract="0.28480783"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01118"
                           xFract="-0.00132464"
                           y3="6.31663"
                           yFract="0.74841588"
                           z3="4.22009"
                           zFract="0.18992304"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10352"
                           xFract="0.24923223"
                           y3="4.20041"
                           yFract="0.49767891"
                           z3="4.24327"
                           zFract="0.19096625"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1022"
                           xFract="0.24907583"
                           y3="0.01955"
                           yFract="0.00231635"
                           z3="4.20666"
                           zFract="0.18931863"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10937"
                           xFract="0.24992536"
                           y3="4.19304"
                           yFract="0.49680569"
                           z3="8.36472"
                           zFract="0.37645005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33993"
                           xFract="0.75117654"
                           y3="2.14051"
                           yFract="0.25361493"
                           z3="6.34258"
                           zFract="0.28544464"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00165"
                           xFract="0.0001955"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="4.22658"
                           zFract="0.19021512"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09578"
                           xFract="0.24831517"
                           y3="6.32982"
                           yFract="0.74997867"
                           z3="6.33109"
                           zFract="0.28492754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34395"
                           xFract="0.75165284"
                           y3="6.30291"
                           yFract="0.74679028"
                           z3="6.3472"
                           zFract="0.28565257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22004"
                           xFract="0.50000474"
                           y3="2.13346"
                           yFract="0.25277962"
                           z3="4.23091"
                           zFract="0.19040999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33131"
                           xFract="0.75015521"
                           y3="4.19876"
                           yFract="0.49748341"
                           z3="8.56503"
                           zFract="0.3854649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03365"
                           xFract="-0.00398697"
                           y3="4.22101"
                           yFract="0.50011967"
                           z3="6.3435"
                           zFract="0.28548605"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2498"
                           xFract="0.50353081"
                           y3="6.31696"
                           yFract="0.74845498"
                           z3="8.45978"
                           zFract="0.38072817"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22171"
                           xFract="0.50020261"
                           y3="6.31222"
                           yFract="0.74789336"
                           z3="4.23592"
                           zFract="0.19063546"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.02962"
                           xFract="-0.00350948"
                           y3="6.32347"
                           yFract="0.7492263"
                           z3="8.43765"
                           zFract="0.37973222"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34741"
                           xFract="0.7520628"
                           y3="0.01683"
                           yFract="0.00199408"
                           z3="4.1983"
                           zFract="0.18894239"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22627"
                           xFract="0.50074289"
                           y3="0.0073"
                           yFract="0.00086493"
                           z3="6.36056"
                           zFract="0.28625383"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10003"
                           xFract="0.24881872"
                           y3="0.02049"
                           yFract="0.00242773"
                           z3="8.43179"
                           zFract="0.3794685"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a23 a72" order="S"/>
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                     <bond atomRefs2="a29 a45" order="S"/>
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                     <bond atomRefs2="a30 a67" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="2.1114"
                           xFract="0.25016588"
                           y3="2.10883"
                           yFract="0.24986137"
                           z3="6.35851"
                           zFract="0.28616157"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33284"
                           xFract="0.75033649"
                           y3="4.20422"
                           yFract="0.49813033"
                           z3="4.1976"
                           zFract="0.18891089"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33898"
                           xFract="0.75106398"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="8.43457"
                           zFract="0.37959361"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25994"
                           xFract="0.50473223"
                           y3="2.12287"
                           yFract="0.25152488"
                           z3="8.45871"
                           zFract="0.38068002"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.25303"
                           xFract="0.50391351"
                           y3="4.1932"
                           yFract="0.49682464"
                           z3="6.32936"
                           zFract="0.28484968"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03645"
                           xFract="-0.00431872"
                           y3="2.11691"
                           yFract="0.25081872"
                           z3="8.44191"
                           zFract="0.37992394"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01638"
                           xFract="-0.00194076"
                           y3="0.02637"
                           yFract="0.00312441"
                           z3="6.34199"
                           zFract="0.28541809"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.0217"
                           xFract="-0.00257109"
                           y3="6.31962"
                           yFract="0.74877014"
                           z3="4.23039"
                           zFract="0.19038659"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1090"
                           xFract="0.24988152"
                           y3="4.19169"
                           yFract="0.49664573"
                           z3="4.2498"
                           zFract="0.19126013"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11139"
                           xFract="0.25016469"
                           y3="0.02806"
                           yFract="0.00332464"
                           z3="4.2243"
                           zFract="0.19011251"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="4.19402"
                           yFract="0.4969218"
                           z3="8.36326"
                           zFract="0.37638434"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34214"
                           xFract="0.75143839"
                           y3="2.14271"
                           yFract="0.25387559"
                           z3="6.34793"
                           zFract="0.28568542"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00671"
                           xFract="0.00079502"
                           y3="2.11535"
                           yFract="0.25063389"
                           z3="4.24049"
                           zFract="0.19084113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09601"
                           xFract="0.24834242"
                           y3="6.33581"
                           yFract="0.75068839"
                           z3="6.35925"
                           zFract="0.28619487"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34216"
                           xFract="0.75144076"
                           y3="6.2941"
                           yFract="0.74574645"
                           z3="6.36081"
                           zFract="0.28626508"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21643"
                           xFract="0.49957701"
                           y3="2.12457"
                           yFract="0.2517263"
                           z3="4.2490"
                           zFract="0.19122412"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33186"
                           xFract="0.75022038"
                           y3="4.19286"
                           yFract="0.49678436"
                           z3="8.59957"
                           zFract="0.38701935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05426"
                           xFract="-0.00642891"
                           y3="4.22041"
                           yFract="0.50004858"
                           z3="6.34162"
                           zFract="0.28540144"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25224"
                           xFract="0.50381991"
                           y3="6.31432"
                           yFract="0.74814218"
                           z3="8.46785"
                           zFract="0.38109136"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22854"
                           xFract="0.50101185"
                           y3="6.3156"
                           yFract="0.74829384"
                           z3="4.25219"
                           zFract="0.19136769"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.03091"
                           xFract="-0.00366232"
                           y3="6.32578"
                           yFract="0.7495"
                           z3="8.44745"
                           zFract="0.38017327"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34103"
                           xFract="0.75130687"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="4.21305"
                           zFract="0.18960621"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24056"
                           xFract="0.50243602"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="6.37361"
                           zFract="0.28684113"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09058"
                           xFract="0.24769905"
                           y3="0.00633"
                           yFract="0.00075"
                           z3="8.43182"
                           zFract="0.37946985"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="-0.00171"
                           xFract="-0.00020261"
                           y3="2.01757"
                           yFract="0.23904858"
                           z3="6.40779"
                           zFract="0.28837939"/>
                     <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="2.06501"
                           xFract="0.24466943"
                           y3="0.15486"
                           yFract="0.01834834"
                           z3="6.32088"
                           zFract="0.28446805"/>
                     <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="0.02863"
                           xFract="0.00339218"
                           y3="-0.02306"
                           yFract="-0.00273223"
                           z3="4.20713"
                           zFract="0.18933978"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0866"
                           xFract="-0.01026066"
                           y3="0.01953"
                           yFract="0.00231398"
                           z3="8.4308"
                           zFract="0.37942394"/>
                     <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="2.11395"
                           xFract="0.25046801"
                           y3="2.11478"
                           yFract="0.25056635"
                           z3="4.36873"
                           zFract="0.19661251"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="8.40292"
                           zFract="0.37816922"/>
                     <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="4.22924"
                           xFract="0.50109479"
                           y3="2.17218"
                           yFract="0.2573673"
                           z3="6.43195"
                           zFract="0.2894667"/>
                     <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="6.38332"
                           xFract="0.75631754"
                           y3="0.07725"
                           yFract="0.00915284"
                           z3="6.36489"
                           zFract="0.28644869"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.20208"
                           xFract="0.49787678"
                           y3="0.00897"
                           yFract="0.0010628"
                           z3="4.30902"
                           zFract="0.19392529"/>
                     <atom elementType="O"
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                           x3="4.29918"
                           xFract="0.50938152"
                           y3="0.01994"
                           yFract="0.00236256"
                           z3="8.45792"
                           zFract="0.38064446"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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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>
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                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11938"
                           xFract="0.25111137"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="6.35934"
                           zFract="0.28619892"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32297"
                           xFract="0.74916706"
                           y3="4.20546"
                           yFract="0.49827725"
                           z3="4.20766"
                           zFract="0.18936364"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33048"
                           xFract="0.75005687"
                           y3="0.01394"
                           yFract="0.00165166"
                           z3="8.44201"
                           zFract="0.37992844"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26818"
                           xFract="0.50570853"
                           y3="2.12198"
                           yFract="0.25141943"
                           z3="8.47822"
                           zFract="0.38155806"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24661"
                           xFract="0.50315284"
                           y3="4.17804"
                           yFract="0.49502844"
                           z3="6.34647"
                           zFract="0.28561971"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.04057"
                           xFract="-0.00480687"
                           y3="2.11487"
                           yFract="0.25057701"
                           z3="8.4597"
                           zFract="0.38072457"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01031"
                           xFract="-0.00122156"
                           y3="0.02686"
                           yFract="0.00318246"
                           z3="6.33595"
                           zFract="0.28514626"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01959"
                           xFract="-0.00232109"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="4.2413"
                           zFract="0.19087759"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1157"
                           xFract="0.25067536"
                           y3="4.19075"
                           yFract="0.49653436"
                           z3="4.25567"
                           zFract="0.1915243"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11274"
                           xFract="0.25032464"
                           y3="0.02968"
                           yFract="0.00351659"
                           z3="4.23864"
                           zFract="0.19075788"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11747"
                           xFract="0.25088507"
                           y3="4.19094"
                           yFract="0.49655687"
                           z3="8.37272"
                           zFract="0.37681008"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3356"
                           xFract="0.75066351"
                           y3="2.14445"
                           yFract="0.25408175"
                           z3="6.35636"
                           zFract="0.28606481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01058"
                           xFract="0.00125355"
                           y3="2.1068"
                           yFract="0.24962085"
                           z3="4.24054"
                           zFract="0.19084338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09102"
                           xFract="0.24775118"
                           y3="6.33916"
                           yFract="0.75108531"
                           z3="6.3588"
                           zFract="0.28617462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34499"
                           xFract="0.75177607"
                           y3="6.29013"
                           yFract="0.74527607"
                           z3="6.37903"
                           zFract="0.28708506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21534"
                           xFract="0.49944787"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="4.25361"
                           zFract="0.19143159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33351"
                           xFract="0.75041588"
                           y3="4.19284"
                           yFract="0.49678199"
                           z3="8.6214"
                           zFract="0.3880018"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.06376"
                           xFract="-0.0075545"
                           y3="4.22605"
                           yFract="0.50071682"
                           z3="6.34545"
                           zFract="0.28557381"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26598"
                           xFract="0.50544787"
                           y3="6.31277"
                           yFract="0.74795853"
                           z3="8.48045"
                           zFract="0.38165842"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23019"
                           xFract="0.50120735"
                           y3="6.31854"
                           yFract="0.74864218"
                           z3="4.26056"
                           zFract="0.19174437"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04492"
                           xFract="-0.00532227"
                           y3="6.32393"
                           yFract="0.74928081"
                           z3="8.45076"
                           zFract="0.38032223"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3407"
                           xFract="0.75126777"
                           y3="0.00627"
                           yFract="0.00074289"
                           z3="4.2094"
                           zFract="0.18944194"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24878"
                           xFract="0.50340995"
                           y3="-0.00323"
                           yFract="-0.0003827"
                           z3="6.38188"
                           zFract="0.28721332"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08776"
                           xFract="0.24736493"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="8.43343"
                           zFract="0.3795423"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="-0.01842"
                           xFract="-0.00218246"
                           y3="2.02423"
                           yFract="0.23983768"
                           z3="6.41914"
                           zFract="0.28889019"/>
                     <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="2.05902"
                           xFract="0.24395972"
                           y3="0.1585"
                           yFract="0.01877962"
                           z3="6.33881"
                           zFract="0.28527498"/>
                     <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="0.0375"
                           xFract="0.00444313"
                           y3="-0.0197"
                           yFract="-0.00233412"
                           z3="4.2204"
                           zFract="0.18993699"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08394"
                           xFract="-0.0099455"
                           y3="0.01756"
                           yFract="0.00208057"
                           z3="8.4464"
                           zFract="0.38012601"/>
                     <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="2.11629"
                           xFract="0.25074526"
                           y3="2.11334"
                           yFract="0.25039573"
                           z3="4.39487"
                           zFract="0.19778893"/>
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                           id="a50"
                           x3="2.10538"
                           xFract="0.24945261"
                           y3="2.09596"
                           yFract="0.24833649"
                           z3="8.41379"
                           zFract="0.37865842"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.5038282"
                           y3="2.1776"
                           yFract="0.25800948"
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                           zFract="0.29018227"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           zFract="0.28690189"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49703791"
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                           yFract="0.2500"
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.11802"
                           xFract="0.25095024"
                           y3="2.11497"
                           yFract="0.25058886"
                           z3="6.3592"
                           zFract="0.28619262"/>
                     <atom elementType="Ni"
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                           x3="6.32465"
                           xFract="0.74936611"
                           y3="4.20525"
                           yFract="0.49825237"
                           z3="4.20595"
                           zFract="0.18928668"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33193"
                           xFract="0.75022867"
                           y3="0.01466"
                           yFract="0.00173697"
                           z3="8.44075"
                           zFract="0.37987174"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26677"
                           xFract="0.50554147"
                           y3="2.12213"
                           yFract="0.2514372"
                           z3="8.4749"
                           zFract="0.38140864"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2477"
                           xFract="0.50328199"
                           y3="4.18063"
                           yFract="0.49533531"
                           z3="6.34355"
                           zFract="0.2854883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03987"
                           xFract="-0.00472393"
                           y3="2.11522"
                           yFract="0.25061848"
                           z3="8.45667"
                           zFract="0.38058821"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01134"
                           xFract="-0.0013436"
                           y3="0.02678"
                           yFract="0.00317299"
                           z3="6.33698"
                           zFract="0.28519262"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01995"
                           xFract="-0.00236374"
                           y3="6.33142"
                           yFract="0.75016825"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11456"
                           xFract="0.25054028"
                           y3="4.19091"
                           yFract="0.49655332"
                           z3="4.25467"
                           zFract="0.1914793"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11251"
                           xFract="0.25029739"
                           y3="0.0294"
                           yFract="0.00348341"
                           z3="4.2362"
                           zFract="0.19064806"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11654"
                           xFract="0.25077488"
                           y3="4.19147"
                           yFract="0.49661967"
                           z3="8.37111"
                           zFract="0.37673762"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33672"
                           xFract="0.75079621"
                           y3="2.14415"
                           yFract="0.25404621"
                           z3="6.35492"
                           zFract="0.2860"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00992"
                           xFract="0.00117536"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="4.24053"
                           zFract="0.19084293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09187"
                           xFract="0.2478519"
                           y3="6.33859"
                           yFract="0.75101777"
                           z3="6.35888"
                           zFract="0.28617822"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34451"
                           xFract="0.75171919"
                           y3="6.29081"
                           yFract="0.74535664"
                           z3="6.37592"
                           zFract="0.28694509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21552"
                           xFract="0.49946919"
                           y3="2.11754"
                           yFract="0.25089336"
                           z3="4.25282"
                           zFract="0.19139604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33323"
                           xFract="0.7503827"
                           y3="4.19284"
                           yFract="0.49678199"
                           z3="8.61768"
                           zFract="0.38783438"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.06214"
                           xFract="-0.00736256"
                           y3="4.22509"
                           yFract="0.50060308"
                           z3="6.3448"
                           zFract="0.28554455"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26364"
                           xFract="0.50517062"
                           y3="6.31304"
                           yFract="0.74799052"
                           z3="8.4783"
                           zFract="0.38156166"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22991"
                           xFract="0.50117417"
                           y3="6.31804"
                           yFract="0.74858294"
                           z3="4.25913"
                           zFract="0.19168002"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04253"
                           xFract="-0.0050391"
                           y3="6.32424"
                           yFract="0.74931754"
                           z3="8.4502"
                           zFract="0.38029703"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34075"
                           xFract="0.7512737"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="4.21002"
                           zFract="0.18946985"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24738"
                           xFract="0.50324408"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="6.38047"
                           zFract="0.28714986"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08824"
                           xFract="0.2474218"
                           y3="0.00563"
                           yFract="0.00066706"
                           z3="8.43315"
                           zFract="0.3795297"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="-0.01557"
                           xFract="-0.00184479"
                           y3="2.02309"
                           yFract="0.23970261"
                           z3="6.41721"
                           zFract="0.28880333"/>
                     <atom elementType="O"
                           id="a43"
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
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                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
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                     <bond atomRefs2="a18 a46" order="S"/>
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                     <bond atomRefs2="a18 a49" order="S"/>
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                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
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                     <bond atomRefs2="a20 a60" order="S"/>
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                     <bond atomRefs2="a20 a74" order="S"/>
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                     <bond atomRefs2="a21 a41" order="S"/>
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                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="2.11504"
                           xFract="0.25059716"
                           y3="2.11197"
                           yFract="0.25023341"
                           z3="6.38469"
                           zFract="0.28733978"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3213"
                           xFract="0.74896919"
                           y3="4.20709"
                           yFract="0.49847038"
                           z3="4.20574"
                           zFract="0.18927723"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34131"
                           xFract="0.75134005"
                           y3="0.02201"
                           yFract="0.00260782"
                           z3="8.45494"
                           zFract="0.38051035"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27124"
                           xFract="0.50607109"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="8.49037"
                           zFract="0.38210486"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24903"
                           xFract="0.50343957"
                           y3="4.18207"
                           yFract="0.49550592"
                           z3="6.3628"
                           zFract="0.28635464"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.04076"
                           xFract="-0.00482938"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="8.46447"
                           zFract="0.38093924"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01259"
                           xFract="-0.00149171"
                           y3="0.04562"
                           yFract="0.00540521"
                           z3="6.35223"
                           zFract="0.28587894"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01633"
                           xFract="-0.00193483"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11676"
                           xFract="0.25080095"
                           y3="4.19486"
                           yFract="0.49702133"
                           z3="4.26385"
                           zFract="0.19189244"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11448"
                           xFract="0.25053081"
                           y3="0.02776"
                           yFract="0.0032891"
                           z3="4.24146"
                           zFract="0.19088479"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12128"
                           xFract="0.25133649"
                           y3="4.19294"
                           yFract="0.49679384"
                           z3="8.38747"
                           zFract="0.3774739"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33982"
                           xFract="0.75116351"
                           y3="2.14101"
                           yFract="0.25367417"
                           z3="6.3667"
                           zFract="0.28653015"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00881"
                           xFract="0.00104384"
                           y3="2.10943"
                           yFract="0.24993246"
                           z3="4.24031"
                           zFract="0.19083303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08996"
                           xFract="0.24762559"
                           y3="6.33534"
                           yFract="0.7506327"
                           z3="6.36555"
                           zFract="0.2864784"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="6.28766"
                           yFract="0.74498341"
                           z3="6.3877"
                           zFract="0.28747525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21934"
                           xFract="0.4999218"
                           y3="2.11746"
                           yFract="0.25088389"
                           z3="4.24966"
                           zFract="0.19125383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33302"
                           xFract="0.75035782"
                           y3="4.19069"
                           yFract="0.49652725"
                           z3="8.6291"
                           zFract="0.38834833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.06199"
                           xFract="-0.00734479"
                           y3="4.23131"
                           yFract="0.50134005"
                           z3="6.34646"
                           zFract="0.28561926"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26846"
                           xFract="0.50574171"
                           y3="6.30754"
                           yFract="0.74733886"
                           z3="8.48987"
                           zFract="0.38208236"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23048"
                           xFract="0.50124171"
                           y3="6.31426"
                           yFract="0.74813507"
                           z3="4.26473"
                           zFract="0.19193204"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04449"
                           xFract="-0.00527133"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="8.45514"
                           zFract="0.38051935"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34024"
                           xFract="0.75121327"
                           y3="0.00966"
                           yFract="0.00114455"
                           z3="4.20382"
                           zFract="0.18919082"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2479"
                           xFract="0.50330569"
                           y3="-0.00799"
                           yFract="-0.00094668"
                           z3="6.38509"
                           zFract="0.28735779"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08551"
                           xFract="0.24709834"
                           y3="0.0070"
                           yFract="0.00082938"
                           z3="8.44051"
                           zFract="0.37986094"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="-0.01982"
                           xFract="-0.00234834"
                           y3="2.02497"
                           yFract="0.23992536"
                           z3="6.42975"
                           zFract="0.28936769"/>
                     <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="2.06185"
                           xFract="0.24429502"
                           y3="0.16112"
                           yFract="0.01909005"
                           z3="6.34576"
                           zFract="0.28558776"/>
                     <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="0.03667"
                           xFract="0.00434479"
                           y3="-0.01931"
                           yFract="-0.00228791"
                           z3="4.22959"
                           zFract="0.19035059"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08181"
                           xFract="-0.00969313"
                           y3="0.01792"
                           yFract="0.00212322"
                           z3="8.45471"
                           zFract="0.3805"/>
                     <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="2.11851"
                           xFract="0.25100829"
                           y3="2.11667"
                           yFract="0.25079028"
                           z3="4.39807"
                           zFract="0.19793294"/>
                     <atom elementType="O"
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                           x3="2.10693"
                           xFract="0.24963626"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="8.42485"
                           zFract="0.37915617"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.5044846"
                           y3="2.17763"
                           yFract="0.25801303"
                           z3="6.46498"
                           zFract="0.2909532"/>
                     <atom elementType="O"
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                           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="0.75636967"
                           y3="0.05094"
                           yFract="0.00603555"
                           z3="6.38004"
                           zFract="0.28713051"/>
                     <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="4.1944"
                           xFract="0.49696682"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="4.32266"
                           zFract="0.19453915"/>
                     <atom elementType="O"
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                           xFract="0.50872867"
                           y3="0.00626"
                           yFract="0.00074171"
                           z3="8.47312"
                           zFract="0.38132853"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32871"
                           xFract="0.74984716"
                           y3="2.11999"
                           yFract="0.25118365"
                           z3="4.27327"
                           zFract="0.19231638"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33892"
                           xFract="0.75105687"
                           y3="2.0059"
                           yFract="0.23766588"
                           z3="8.5029"
                           zFract="0.38266877"/>
                     <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="0.03496"
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                     <bond atomRefs2="a36 a62" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.11958"
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                           yFract="0.4986019"
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                           yFract="0.00240521"
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                           z3="0.0000"
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                           yFract="0.75068128"
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                           zFract="0.19131413"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="4.19412"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25049408"
                           y3="0.0302"
                           yFract="0.0035782"
                           z3="4.24281"
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                           x3="2.12272"
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                           y3="4.19675"
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                           xFract="0.75139692"
                           y3="2.13874"
                           yFract="0.25340521"
                           z3="6.37535"
                           zFract="0.28691944"/>
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                           y3="2.11402"
                           yFract="0.2504763"
                           z3="4.24359"
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                           y3="6.33142"
                           yFract="0.75016825"
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                           zFract="0.28687984"/>
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                           xFract="0.75204976"
                           y3="6.28839"
                           yFract="0.74506991"
                           z3="6.39203"
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                           yFract="0.25127725"
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                           y3="4.18827"
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                           xFract="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1155"
                           xFract="0.25065166"
                           y3="2.12146"
                           yFract="0.25135782"
                           z3="6.38748"
                           zFract="0.28746535"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32103"
                           xFract="0.7489372"
                           y3="4.20848"
                           yFract="0.49863507"
                           z3="4.21598"
                           zFract="0.18973807"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33968"
                           xFract="0.75114692"
                           y3="0.01987"
                           yFract="0.00235427"
                           z3="8.47286"
                           zFract="0.38131683"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27241"
                           xFract="0.50620972"
                           y3="2.1214"
                           yFract="0.25135071"
                           z3="8.50369"
                           zFract="0.38270432"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24238"
                           xFract="0.50265166"
                           y3="4.1800"
                           yFract="0.49526066"
                           z3="6.37454"
                           zFract="0.28688299"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.04003"
                           xFract="-0.00474289"
                           y3="2.11661"
                           yFract="0.25078318"
                           z3="8.47282"
                           zFract="0.38131503"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01336"
                           xFract="-0.00158294"
                           y3="0.04457"
                           yFract="0.00528081"
                           z3="6.36595"
                           zFract="0.2864964"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01694"
                           xFract="-0.00200711"
                           y3="6.33597"
                           yFract="0.75070735"
                           z3="4.25222"
                           zFract="0.19136904"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11786"
                           xFract="0.25093128"
                           y3="4.19393"
                           yFract="0.49691114"
                           z3="4.27311"
                           zFract="0.19230918"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1141"
                           xFract="0.25048578"
                           y3="0.03081"
                           yFract="0.00365047"
                           z3="4.24315"
                           zFract="0.19096085"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="4.1977"
                           yFract="0.49735782"
                           z3="8.39616"
                           zFract="0.37786499"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34228"
                           xFract="0.75145498"
                           y3="2.13818"
                           yFract="0.25333886"
                           z3="6.3775"
                           zFract="0.2870162"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0101"
                           xFract="0.00119668"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="4.2444"
                           zFract="0.1910171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08716"
                           xFract="0.24729384"
                           y3="6.33045"
                           yFract="0.75005332"
                           z3="6.37667"
                           zFract="0.28697885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34775"
                           xFract="0.75210308"
                           y3="6.28858"
                           yFract="0.74509242"
                           z3="6.3931"
                           zFract="0.28771827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21927"
                           xFract="0.49991351"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="4.25323"
                           zFract="0.19141449"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33142"
                           xFract="0.75016825"
                           y3="4.18767"
                           yFract="0.49616943"
                           z3="8.6354"
                           zFract="0.38863186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05661"
                           xFract="-0.00670735"
                           y3="4.23901"
                           yFract="0.50225237"
                           z3="6.34356"
                           zFract="0.28548875"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26724"
                           xFract="0.50559716"
                           y3="6.3051"
                           yFract="0.74704976"
                           z3="8.50116"
                           zFract="0.38259046"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23279"
                           xFract="0.5015154"
                           y3="6.30841"
                           yFract="0.74744194"
                           z3="4.2685"
                           zFract="0.19210171"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04087"
                           xFract="-0.00484242"
                           y3="6.33068"
                           yFract="0.75008057"
                           z3="8.45853"
                           zFract="0.38067192"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3407"
                           xFract="0.75126777"
                           y3="0.01338"
                           yFract="0.00158531"
                           z3="4.20384"
                           zFract="0.18919172"/>
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                           id="a38"
                           x3="4.24598"
                           xFract="0.5030782"
                           y3="-0.01202"
                           yFract="-0.00142417"
                           z3="6.39311"
                           zFract="0.28771872"/>
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                           id="a39"
                           x3="2.09023"
                           xFract="0.24765758"
                           y3="0.00451"
                           yFract="0.00053436"
                           z3="8.45241"
                           zFract="0.38039649"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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"/>
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                           id="a42"
                           x3="-0.01563"
                           xFract="-0.0018519"
                           y3="2.02824"
                           yFract="0.2403128"
                           z3="6.44156"
                           zFract="0.28989919"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06557"
                           xFract="0.24473578"
                           y3="0.16341"
                           yFract="0.01936137"
                           z3="6.35616"
                           zFract="0.28605581"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00398815"
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                           yFract="-0.00193483"
                           z3="4.23429"
                           zFract="0.19056211"/>
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                           xFract="-0.00903199"
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                           yFract="0.00286374"
                           z3="8.46538"
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                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11728"
                           xFract="0.25086256"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="6.39255"
                           zFract="0.28769352"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="4.20687"
                           yFract="0.49844431"
                           z3="4.22936"
                           zFract="0.19034023"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33621"
                           xFract="0.75073578"
                           y3="0.01406"
                           yFract="0.00166588"
                           z3="8.48108"
                           zFract="0.38168677"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26924"
                           xFract="0.50583412"
                           y3="2.11906"
                           yFract="0.25107346"
                           z3="8.51152"
                           zFract="0.38305671"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2416"
                           xFract="0.50255924"
                           y3="4.17515"
                           yFract="0.49468602"
                           z3="6.38013"
                           zFract="0.28713456"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03727"
                           xFract="-0.00441588"
                           y3="2.12029"
                           yFract="0.25121919"
                           z3="8.48042"
                           zFract="0.38165707"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00778"
                           xFract="-0.0009218"
                           y3="0.04249"
                           yFract="0.00503436"
                           z3="6.36921"
                           zFract="0.28664311"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01783"
                           xFract="-0.00211256"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="4.2518"
                           zFract="0.19135014"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11933"
                           xFract="0.25110545"
                           y3="4.19322"
                           yFract="0.49682701"
                           z3="4.27342"
                           zFract="0.19232313"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11273"
                           xFract="0.25032346"
                           y3="0.0322"
                           yFract="0.00381517"
                           z3="4.24565"
                           zFract="0.19107336"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12205"
                           xFract="0.25142773"
                           y3="4.19614"
                           yFract="0.49717299"
                           z3="8.4027"
                           zFract="0.37815932"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34171"
                           xFract="0.75138744"
                           y3="2.13803"
                           yFract="0.25332109"
                           z3="6.38421"
                           zFract="0.28731818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01089"
                           xFract="0.00129028"
                           y3="2.11606"
                           yFract="0.25071801"
                           z3="4.25007"
                           zFract="0.19127228"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.0865"
                           xFract="0.24721564"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="6.37622"
                           zFract="0.2869586"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34839"
                           xFract="0.75217891"
                           y3="6.29178"
                           yFract="0.74547156"
                           z3="6.39561"
                           zFract="0.28783123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="2.12106"
                           yFract="0.25131043"
                           z3="4.26084"
                           zFract="0.19175698"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32928"
                           xFract="0.74991469"
                           y3="4.18648"
                           yFract="0.49602844"
                           z3="8.63717"
                           zFract="0.38871152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05523"
                           xFract="-0.00654384"
                           y3="4.24166"
                           yFract="0.50256635"
                           z3="6.34338"
                           zFract="0.28548065"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26755"
                           xFract="0.50563389"
                           y3="6.30361"
                           yFract="0.74687322"
                           z3="8.50714"
                           zFract="0.38285959"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23369"
                           xFract="0.50162204"
                           y3="6.3088"
                           yFract="0.74748815"
                           z3="4.27061"
                           zFract="0.19219667"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04167"
                           xFract="-0.0049372"
                           y3="6.33268"
                           yFract="0.75031754"
                           z3="8.46251"
                           zFract="0.38085104"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34115"
                           xFract="0.75132109"
                           y3="0.01487"
                           yFract="0.00176185"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24336"
                           xFract="0.50276777"
                           y3="-0.01247"
                           yFract="-0.00147749"
                           z3="6.39719"
                           zFract="0.28790234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09614"
                           xFract="0.24835782"
                           y3="0.0069"
                           yFract="0.00081754"
                           z3="8.46085"
                           zFract="0.38077633"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="-0.01119"
                           xFract="-0.00132583"
                           y3="2.02604"
                           yFract="0.24005213"
                           z3="6.44517"
                           zFract="0.29006166"/>
                     <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="2.06649"
                           xFract="0.24484479"
                           y3="0.16996"
                           yFract="0.02013744"
                           z3="6.35887"
                           zFract="0.28617777"/>
                     <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="0.03218"
                           xFract="0.0038128"
                           y3="-0.01264"
                           yFract="-0.00149763"
                           z3="4.23489"
                           zFract="0.19058911"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.07575"
                           xFract="-0.00897512"
                           y3="0.02964"
                           yFract="0.00351185"
                           z3="8.47122"
                           zFract="0.38124302"/>
                     <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"
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                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11822"
                           xFract="0.25097393"
                           y3="2.1192"
                           yFract="0.25109005"
                           z3="6.39799"
                           zFract="0.28793834"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32052"
                           xFract="0.74887678"
                           y3="4.20616"
                           yFract="0.49836019"
                           z3="4.23334"
                           zFract="0.19051935"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33945"
                           xFract="0.75111967"
                           y3="0.01667"
                           yFract="0.00197512"
                           z3="8.48349"
                           zFract="0.38179523"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26722"
                           xFract="0.50559479"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.51821"
                           zFract="0.38335779"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24031"
                           xFract="0.5024064"
                           y3="4.17604"
                           yFract="0.49479147"
                           z3="6.38435"
                           zFract="0.28732448"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03636"
                           xFract="-0.00430806"
                           y3="2.12011"
                           yFract="0.25119787"
                           z3="8.48539"
                           zFract="0.38188074"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00724"
                           xFract="-0.00085782"
                           y3="0.04448"
                           yFract="0.00527014"
                           z3="6.37296"
                           zFract="0.28681188"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01809"
                           xFract="-0.00214336"
                           y3="6.34152"
                           yFract="0.75136493"
                           z3="4.24913"
                           zFract="0.19122997"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12084"
                           xFract="0.25128436"
                           y3="4.19343"
                           yFract="0.4968519"
                           z3="4.27257"
                           zFract="0.19228488"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11297"
                           xFract="0.2503519"
                           y3="0.0329"
                           yFract="0.0038981"
                           z3="4.24533"
                           zFract="0.19105896"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12063"
                           xFract="0.25125948"
                           y3="4.19504"
                           yFract="0.49704265"
                           z3="8.4077"
                           zFract="0.37838434"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3422"
                           xFract="0.7514455"
                           y3="2.13761"
                           yFract="0.25327133"
                           z3="6.39092"
                           zFract="0.28762016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01056"
                           xFract="0.00125118"
                           y3="2.11645"
                           yFract="0.25076422"
                           z3="4.25428"
                           zFract="0.19146175"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="6.37575"
                           zFract="0.28693744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34825"
                           xFract="0.75216232"
                           y3="6.29484"
                           yFract="0.74583412"
                           z3="6.39807"
                           zFract="0.28794194"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21824"
                           xFract="0.49979147"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="4.26602"
                           zFract="0.1919901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32831"
                           xFract="0.74979976"
                           y3="4.18568"
                           yFract="0.49593365"
                           z3="8.6386"
                           zFract="0.38877588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05483"
                           xFract="-0.00649645"
                           y3="4.24085"
                           yFract="0.50247038"
                           z3="6.34598"
                           zFract="0.28559766"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26708"
                           xFract="0.5055782"
                           y3="6.30085"
                           yFract="0.74654621"
                           z3="8.51058"
                           zFract="0.3830144"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23393"
                           xFract="0.50165047"
                           y3="6.31052"
                           yFract="0.74769194"
                           z3="4.27256"
                           zFract="0.19228443"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04077"
                           xFract="-0.00483057"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="8.46779"
                           zFract="0.38108866"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34098"
                           xFract="0.75130095"
                           y3="0.01619"
                           yFract="0.00191825"
                           z3="4.21536"
                           zFract="0.18971017"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24325"
                           xFract="0.50275474"
                           y3="-0.01296"
                           yFract="-0.00153555"
                           z3="6.39933"
                           zFract="0.28799865"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09851"
                           xFract="0.24863863"
                           y3="0.00817"
                           yFract="0.00096801"
                           z3="8.46902"
                           zFract="0.38114401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="-0.00896"
                           xFract="-0.00106161"
                           y3="2.02259"
                           yFract="0.23964336"
                           z3="6.44612"
                           zFract="0.29010441"/>
                     <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="2.06761"
                           xFract="0.24497749"
                           y3="0.1655"
                           yFract="0.019609"
                           z3="6.3591"
                           zFract="0.28618812"/>
                     <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="0.03211"
                           xFract="0.0038045"
                           y3="-0.01159"
                           yFract="-0.00137322"
                           z3="4.23534"
                           zFract="0.19060936"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.07729"
                           xFract="-0.00915758"
                           y3="0.03282"
                           yFract="0.00388863"
                           z3="8.47303"
                           zFract="0.38132448"/>
                     <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="2.12107"
                           xFract="0.25131161"
                           y3="2.11823"
                           yFract="0.25097512"
                           z3="4.4088"
                           zFract="0.19841584"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10661"
                           xFract="0.24959834"
                           y3="2.10202"
                           yFract="0.2490545"
                           z3="8.46143"
                           zFract="0.38080243"/>
                     <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="4.24887"
                           xFract="0.50342062"
                           y3="2.18692"
                           yFract="0.25911374"
                           z3="6.49648"
                           zFract="0.29237084"/>
                     <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="0.75595735"
                           y3="0.04277"
                           yFract="0.00506754"
                           z3="6.40943"
                           zFract="0.2884532"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1992"
                           xFract="0.49753555"
                           y3="-0.00099"
                           yFract="-0.0001173"
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                           zFract="0.19532673"/>
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                           xFract="0.50798341"
                           y3="-0.00142"
                           yFract="-0.00016825"
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                           zFract="0.38189334"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32694"
                           xFract="0.74963744"
                           y3="2.12263"
                           yFract="0.25149645"
                           z3="4.29642"
                           zFract="0.19335824"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33734"
                           xFract="0.75086967"
                           y3="1.99823"
                           yFract="0.23675711"
                           z3="8.52139"
                           zFract="0.3835009"/>
                     <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="0.05239"
                           xFract="0.00620735"
                           y3="6.4825"
                           yFract="0.76806872"
                           z3="6.33812"
                           zFract="0.28524392"/>
                     <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="2.25222"
                           xFract="0.26685071"
                           y3="4.06771"
                           yFract="0.48195616"
                           z3="6.3809"
                           zFract="0.28716922"/>
                     <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="0.02146"
                           xFract="0.00254265"
                           y3="4.25003"
                           yFract="0.50355806"
                           z3="4.29308"
                           zFract="0.19320792"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.05012"
                           xFract="-0.00593839"
                           y3="4.21387"
                           yFract="0.4992737"
                           z3="8.39195"
                           zFract="0.37767552"/>
                     <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="2.08795"
                           xFract="0.24738744"
                           y3="6.32404"
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" 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.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>
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                  <atomArray>
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                           x3="2.11821"
                           xFract="0.25097275"
                           y3="2.11917"
                           yFract="0.25108649"
                           z3="6.39797"
                           zFract="0.28793744"/>
                     <atom elementType="Ni"
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                           x3="6.32052"
                           xFract="0.74887678"
                           y3="4.20617"
                           yFract="0.49836137"
                           z3="4.23332"
                           zFract="0.19051845"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33944"
                           xFract="0.75111848"
                           y3="0.01666"
                           yFract="0.00197393"
                           z3="8.48348"
                           zFract="0.38179478"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26723"
                           xFract="0.50559597"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.51818"
                           zFract="0.38335644"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24032"
                           xFract="0.50240758"
                           y3="4.17604"
                           yFract="0.49479147"
                           z3="6.38434"
                           zFract="0.28732403"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03637"
                           xFract="-0.00430924"
                           y3="2.12011"
                           yFract="0.25119787"
                           z3="8.48537"
                           zFract="0.38187984"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00725"
                           xFract="-0.000859"
                           y3="0.04447"
                           yFract="0.00526896"
                           z3="6.37295"
                           zFract="0.28681143"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.01808"
                           xFract="-0.00214218"
                           y3="6.34151"
                           yFract="0.75136374"
                           z3="4.24914"
                           zFract="0.19123042"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12084"
                           xFract="0.25128436"
                           y3="4.19343"
                           yFract="0.4968519"
                           z3="4.27258"
                           zFract="0.19228533"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11297"
                           xFract="0.2503519"
                           y3="0.0329"
                           yFract="0.0038981"
                           z3="4.24533"
                           zFract="0.19105896"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12063"
                           xFract="0.25125948"
                           y3="4.19504"
                           yFract="0.49704265"
                           z3="8.40768"
                           zFract="0.37838344"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3422"
                           xFract="0.7514455"
                           y3="2.13761"
                           yFract="0.25327133"
                           z3="6.39089"
                           zFract="0.28761881"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01056"
                           xFract="0.00125118"
                           y3="2.11645"
                           yFract="0.25076422"
                           z3="4.25426"
                           zFract="0.19146085"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="6.37575"
                           zFract="0.28693744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34825"
                           xFract="0.75216232"
                           y3="6.29483"
                           yFract="0.74583294"
                           z3="6.39807"
                           zFract="0.28794194"/>
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                           x3="4.21824"
                           xFract="0.49979147"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="4.2660"
                           zFract="0.1919892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="4.18568"
                           yFract="0.49593365"
                           z3="8.6386"
                           zFract="0.38877588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05483"
                           xFract="-0.00649645"
                           y3="4.24085"
                           yFract="0.50247038"
                           z3="6.34598"
                           zFract="0.28559766"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26708"
                           xFract="0.5055782"
                           y3="6.30086"
                           yFract="0.74654739"
                           z3="8.51057"
                           zFract="0.38301395"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23393"
                           xFract="0.50165047"
                           y3="6.31052"
                           yFract="0.74769194"
                           z3="4.27256"
                           zFract="0.19228443"/>
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                           id="a36"
                           x3="-0.04078"
                           xFract="-0.00483175"
                           y3="6.33434"
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                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a11 a66" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a61" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a65" order="S"/>
                     <bond atomRefs2="a12 a66" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a13 a63" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a76" order="S"/>
                     <bond atomRefs2="a14 a61" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a16 a76" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a63" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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">0.002 0.000 0.006 0.009 0.012 0.015 0.007 0.000 0.007 -0.002 0.000 -0.001 0.002 0.005 -0.000 -0.000 0.000 -0.001 -0.001 0.000 -0.000 -0.003 0.001 -0.001 -0.001 0.005 0.001 -0.002 -0.004 0.005 -0.003 0.007 -0.002 -0.005 0.002 0.007 0.006 0.006 0.003 -0.003 0.006 0.012 0.001 0.006 0.005 0.008 0.012 0.010 0.003 0.010 0.006 0.013 0.002 0.012 0.010 0.004 0.007 0.008 0.007 0.012 0.002 0.000 0.001 0.003 0.004 0.007 0.002 0.006 -0.002 -0.001 0.007 0.002 0.005 0.007 0.008 0.013 0.008 0.006 0.006 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.003 -0.001 0.008 0.016 0.014 0.022 0.021 -0.003 0.020 -0.003 0.002 -0.001 0.003 0.005 0.000 0.000 0.001 -0.000 -0.001 0.003 0.005 -0.003 0.003 -0.002 0.005 0.005 0.002 -0.001 -0.003 0.005 -0.002 0.008 0.002 0.003 0.007 0.008 0.007 0.008 0.003 0.003 0.171 0.191 0.039 0.042 0.060 0.110 0.139 0.085 0.096 0.092 0.185 0.227 0.071 0.167 0.101 0.069 0.077 0.051 0.152 0.089 0.056 -0.087 0.036 -0.020 0.037 0.074 -0.029 0.071 -0.038 -0.036 0.152 -0.036 0.099 0.061 0.064 0.176 0.098 0.093 0.162 0.017</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.902 1.501 1.053 1.348 1.450 1.330 1.408 0.985 1.400 1.141 0.001 -0.001 0.001 0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.463 0.536 -0.404 0.060 0.476 -0.269 -0.092 0.270 0.268 -0.327 0.002 0.005 0.000 0.023 0.017 0.005 0.015 0.009 0.001 0.012 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">0.902 1.500 1.067 1.373 1.476 1.367 1.435 0.983 1.427 1.136 0.004 -0.003 0.005 0.011 0.000 0.000 0.001 -0.001 -0.002 0.004 0.468 0.530 -0.401 0.056 0.480 -0.260 -0.088 0.267 0.261 -0.317 -0.003 0.020 -0.000 0.020 0.025 0.020 0.028 0.023 0.008 0.012 0.177 0.203 0.040 0.048 0.065 0.118 0.151 0.096 0.099 0.102 0.190 0.240 0.073 0.178 0.110 0.073 0.084 0.059 0.159 0.101 0.058 -0.087 0.038 -0.017 0.040 0.081 -0.027 0.076 -0.040 -0.037 0.159 -0.034 0.104 0.068 0.072 0.189 0.106 0.099 0.168 0.021</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.320</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.326</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.590</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.236</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.60035895</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.59313086</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.59674490</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4809</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2217317E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.11819"
                        xFract="0.25097038"
                        y3="2.1139"
                        yFract="0.25046209"
                        z3="6.39887"
                        zFract="0.28797795"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.32016"
                        xFract="0.74883412"
                        y3="4.20629"
                        yFract="0.49837559"
                        z3="4.23171"
                        zFract="0.19044599"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.34091"
                        xFract="0.75129265"
                        y3="0.01706"
                        yFract="0.00202133"
                        z3="8.4856"
                        zFract="0.38189019"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.26588"
                        xFract="0.50543602"
                        y3="2.11897"
                        yFract="0.2510628"
                        z3="8.52356"
                        zFract="0.38359856"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.24019"
                        xFract="0.50239218"
                        y3="4.1785"
                        yFract="0.49508294"
                        z3="6.38663"
                        zFract="0.28742709"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.03594"
                        xFract="-0.00425829"
                        y3="2.11902"
                        yFract="0.25106872"
                        z3="8.48882"
                        zFract="0.3820351"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.00688"
                        xFract="-0.00081517"
                        y3="0.04215"
                        yFract="0.00499408"
                        z3="6.37525"
                        zFract="0.28691494"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="-0.01785"
                        xFract="-0.00211493"
                        y3="6.34088"
                        yFract="0.7512891"
                        z3="4.24832"
                        zFract="0.19119352"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.12143"
                        xFract="0.25135427"
                        y3="4.19353"
                        yFract="0.49686374"
                        z3="4.2714"
                        zFract="0.19223222"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.11352"
                        xFract="0.25041706"
                        y3="0.03361"
                        yFract="0.00398223"
                        z3="4.24561"
                        zFract="0.19107156"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.11873"
                        xFract="0.25103436"
                        y3="4.19659"
                        yFract="0.4972263"
                        z3="8.41235"
                        zFract="0.37859361"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.34227"
                        xFract="0.75145379"
                        y3="2.13882"
                        yFract="0.25341469"
                        z3="6.39594"
                        zFract="0.28784608"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.01001"
                        xFract="0.00118602"
                        y3="2.11702"
                        yFract="0.25083175"
                        z3="4.25654"
                        zFract="0.19156346"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.0877"
                        xFract="0.24735782"
                        y3="6.33552"
                        yFract="0.75065403"
                        z3="6.37896"
                        zFract="0.28708191"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.34895"
                        xFract="0.75224526"
                        y3="6.29604"
                        yFract="0.7459763"
                        z3="6.40069"
                        zFract="0.28805986"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.21865"
                        xFract="0.49984005"
                        y3="2.12065"
                        yFract="0.25126185"
                        z3="4.26908"
                        zFract="0.19212781"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.32905"
                        xFract="0.74988744"
                        y3="4.18609"
                        yFract="0.49598223"
                        z3="8.64059"
                        zFract="0.38886544"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-0.05535"
                        xFract="-0.00655806"
                        y3="4.23991"
                        yFract="0.502359"
                        z3="6.34917"
                        zFract="0.28574122"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.26605"
                        xFract="0.50545616"
                        y3="6.30018"
                        yFract="0.74646682"
                        z3="8.5143"
                        zFract="0.38318182"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.23375"
                        xFract="0.50162915"
                        y3="6.31131"
                        yFract="0.74778555"
                        z3="4.27396"
                        zFract="0.19234743"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="-0.03761"
                        xFract="-0.00445616"
                        y3="6.33572"
                        yFract="0.75067773"
                        z3="8.47264"
                        zFract="0.38130693"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.34131"
                        xFract="0.75134005"
                        y3="0.0179"
                        yFract="0.00212085"
                        z3="4.2190"
                        zFract="0.18987399"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.24205"
                        xFract="0.50261256"
                        y3="-0.0128"
                        yFract="-0.00151659"
                        z3="6.4035"
                        zFract="0.28818632"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.09979"
                        xFract="0.24879028"
                        y3="0.00704"
                        yFract="0.00083412"
                        z3="8.47404"
                        zFract="0.38136994"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
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   </module>
</module>
