<?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="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
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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 a41" order="S"/>
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                  <bond atomRefs2="a40 a43" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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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="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <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="2.11296"
                           xFract="0.25035071"
                           y3="6.32623"
                           yFract="0.74955332"
                           z3="6.33174"
                           zFract="0.2849568"/>
                     <atom elementType="Ni"
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                           x3="-0.00132"
                           xFract="-0.0001564"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="6.3363"
                           zFract="0.28516202"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22275"
                           xFract="0.50032583"
                           y3="6.32427"
                           yFract="0.74932109"
                           z3="8.4367"
                           zFract="0.37968947"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21969"
                           xFract="0.49996327"
                           y3="6.32598"
                           yFract="0.7495237"
                           z3="4.21026"
                           zFract="0.18948065"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33104"
                           xFract="0.75012322"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0016"
                           xFract="0.00018957"
                           y3="2.10982"
                           yFract="0.24997867"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00391"
                           xFract="-0.00046327"
                           y3="6.32422"
                           yFract="0.74931517"
                           z3="8.42848"
                           zFract="0.37931953"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22887"
                           xFract="0.50105095"
                           y3="2.11225"
                           yFract="0.25026659"
                           z3="8.43577"
                           zFract="0.37964761"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10975"
                           xFract="0.24997038"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="4.21599"
                           zFract="0.18973852"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10249"
                           xFract="0.24911019"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="8.43121"
                           zFract="0.37944239"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22129"
                           xFract="0.50015284"
                           y3="4.22828"
                           yFract="0.50098104"
                           z3="6.32731"
                           zFract="0.28475743"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34069"
                           xFract="0.75126659"
                           y3="2.10971"
                           yFract="0.24996564"
                           z3="6.33245"
                           zFract="0.28498875"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00121"
                           xFract="-0.00014336"
                           y3="4.2170"
                           yFract="0.49964455"
                           z3="6.33413"
                           zFract="0.28506436"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2211"
                           xFract="0.50013033"
                           y3="-0.00841"
                           yFract="-0.00099645"
                           z3="6.3261"
                           zFract="0.28470297"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21785"
                           xFract="0.49974526"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="4.21821"
                           zFract="0.18983843"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33164"
                           xFract="0.75019431"
                           y3="4.2178"
                           yFract="0.49973934"
                           z3="8.47985"
                           zFract="0.38163141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0059"
                           xFract="-0.00069905"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="8.47194"
                           zFract="0.38127543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="4.21602"
                           yFract="0.49952844"
                           z3="4.22061"
                           zFract="0.18994644"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10555"
                           xFract="0.24947275"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="6.33265"
                           zFract="0.28499775"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32665"
                           xFract="0.74960308"
                           y3="6.32686"
                           yFract="0.74962796"
                           z3="6.34008"
                           zFract="0.28533213"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32669"
                           xFract="0.74960782"
                           y3="4.21983"
                           yFract="0.49997986"
                           z3="4.21737"
                           zFract="0.18980063"/>
                     <atom elementType="Zn"
                           id="a35"
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                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a32 a68" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11639"
                           xFract="0.25075711"
                           y3="6.32968"
                           yFract="0.74996209"
                           z3="6.3321"
                           zFract="0.284973"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="0.0102"
                           yFract="0.00120853"
                           z3="6.33846"
                           zFract="0.28525923"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22474"
                           xFract="0.50056161"
                           y3="6.3119"
                           yFract="0.74785545"
                           z3="8.43427"
                           zFract="0.37958011"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21745"
                           xFract="0.49969787"
                           y3="6.32822"
                           yFract="0.7497891"
                           z3="4.2002"
                           zFract="0.1890279"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33172"
                           xFract="0.75020379"
                           y3="0.00857"
                           yFract="0.0010154"
                           z3="4.20701"
                           zFract="0.18933438"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0025"
                           xFract="-0.00029621"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="4.20007"
                           zFract="0.18902205"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00705"
                           xFract="-0.00083531"
                           y3="6.3142"
                           yFract="0.74812796"
                           z3="8.41776"
                           zFract="0.37883708"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24083"
                           xFract="0.50246801"
                           y3="2.11717"
                           yFract="0.25084953"
                           z3="8.43316"
                           zFract="0.37953015"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10972"
                           xFract="0.24996682"
                           y3="0.00563"
                           yFract="0.00066706"
                           z3="4.20554"
                           zFract="0.18926823"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09319"
                           xFract="0.24800829"
                           y3="4.23748"
                           yFract="0.50207109"
                           z3="8.42822"
                           zFract="0.37930783"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22882"
                           xFract="0.50104502"
                           y3="4.23859"
                           yFract="0.50220261"
                           z3="6.3282"
                           zFract="0.28479748"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35375"
                           xFract="0.75281398"
                           y3="2.10918"
                           yFract="0.24990284"
                           z3="6.33466"
                           zFract="0.28508821"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00902"
                           xFract="-0.00106872"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="6.34008"
                           zFract="0.28533213"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22386"
                           xFract="0.50045735"
                           y3="-0.01982"
                           yFract="-0.00234834"
                           z3="6.32579"
                           zFract="0.28468902"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21676"
                           xFract="0.49961611"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="4.22379"
                           zFract="0.19008956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33179"
                           xFract="0.75021209"
                           y3="4.21428"
                           yFract="0.49932227"
                           z3="8.55089"
                           zFract="0.38482853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01368"
                           xFract="-0.00162085"
                           y3="2.12086"
                           yFract="0.25128673"
                           z3="8.53047"
                           zFract="0.38390954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1176"
                           xFract="0.25090047"
                           y3="4.20932"
                           yFract="0.4987346"
                           z3="4.22497"
                           zFract="0.19014266"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1008"
                           xFract="0.24890995"
                           y3="2.11054"
                           yFract="0.25006398"
                           z3="6.34525"
                           zFract="0.28556481"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3217"
                           xFract="0.74901659"
                           y3="6.3200"
                           yFract="0.74881517"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32395"
                           xFract="0.74928318"
                           y3="4.21638"
                           yFract="0.49957109"
                           z3="4.19934"
                           zFract="0.1889892"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10003"
                           xFract="0.24881872"
                           y3="-0.00634"
                           yFract="-0.00075118"
                           z3="8.44254"
                           zFract="0.3799523"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00011"
                           xFract="0.00001303"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="4.22674"
                           zFract="0.19022232"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33903"
                           xFract="0.75106991"
                           y3="0.00084"
                           yFract="0.00009953"
                           z3="8.46971"
                           zFract="0.38117507"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="-0.01955"
                           xFract="-0.00231635"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="6.1756"
                           zFract="0.27792979"/>
                     <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="2.11531"
                           xFract="0.25062915"
                           y3="-0.04198"
                           yFract="-0.00497393"
                           z3="6.28211"
                           zFract="0.28272322"/>
                     <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="0.00118"
                           xFract="0.00013981"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="4.20618"
                           zFract="0.18929703"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00369"
                           xFract="-0.0004372"
                           y3="-0.0632"
                           yFract="-0.00748815"
                           z3="8.44491"
                           zFract="0.38005896"/>
                     <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="2.03554"
                           xFract="0.24117773"
                           y3="2.05598"
                           yFract="0.24359953"
                           z3="4.22139"
                           zFract="0.18998155"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09884"
                           xFract="0.24867773"
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                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11652"
                           xFract="0.25077251"
                           y3="6.34608"
                           yFract="0.75190521"
                           z3="6.32768"
                           zFract="0.28477408"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00246"
                           xFract="-0.00029147"
                           y3="0.01498"
                           yFract="0.00177488"
                           z3="6.32686"
                           zFract="0.28473717"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22234"
                           xFract="0.50027725"
                           y3="6.29952"
                           yFract="0.74638863"
                           z3="8.43612"
                           zFract="0.37966337"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21346"
                           xFract="0.49922512"
                           y3="6.34268"
                           yFract="0.75150237"
                           z3="4.20192"
                           zFract="0.18910531"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33066"
                           xFract="0.7500782"
                           y3="0.01952"
                           yFract="0.0023128"
                           z3="4.20378"
                           zFract="0.18918902"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01505"
                           xFract="-0.00178318"
                           y3="2.09614"
                           yFract="0.24835782"
                           z3="4.15321"
                           zFract="0.18691314"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="6.30696"
                           yFract="0.74727014"
                           z3="8.42189"
                           zFract="0.37902295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24474"
                           xFract="0.50293128"
                           y3="2.12216"
                           yFract="0.25144076"
                           z3="8.43686"
                           zFract="0.37969667"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11027"
                           xFract="0.25003199"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="4.19264"
                           zFract="0.18868767"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09164"
                           xFract="0.24782464"
                           y3="4.24741"
                           yFract="0.50324763"
                           z3="8.44213"
                           zFract="0.37993384"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24162"
                           xFract="0.50256161"
                           y3="4.24042"
                           yFract="0.50241943"
                           z3="6.33559"
                           zFract="0.28513006"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35557"
                           xFract="0.75302962"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="6.33243"
                           zFract="0.28498785"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.0226"
                           xFract="-0.00267773"
                           y3="4.21372"
                           yFract="0.49925592"
                           z3="6.34172"
                           zFract="0.28540594"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22704"
                           xFract="0.50083412"
                           y3="-0.02368"
                           yFract="-0.00280569"
                           z3="6.33353"
                           zFract="0.28503735"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21961"
                           xFract="0.49995379"
                           y3="2.10247"
                           yFract="0.24910782"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32814"
                           xFract="0.74977962"
                           y3="4.21212"
                           yFract="0.49906635"
                           z3="8.60407"
                           zFract="0.38722187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01591"
                           xFract="-0.00188507"
                           y3="2.12864"
                           yFract="0.25220853"
                           z3="8.57625"
                           zFract="0.38596985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1169"
                           xFract="0.25081754"
                           y3="4.20475"
                           yFract="0.49819313"
                           z3="4.23224"
                           zFract="0.19046985"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10146"
                           xFract="0.24898815"
                           y3="2.10252"
                           yFract="0.24911374"
                           z3="6.36453"
                           zFract="0.28643249"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31928"
                           xFract="0.74872986"
                           y3="6.31306"
                           yFract="0.74799289"
                           z3="6.37761"
                           zFract="0.28702115"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32614"
                           xFract="0.74954265"
                           y3="4.20948"
                           yFract="0.49875355"
                           z3="4.16706"
                           zFract="0.18753645"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1003"
                           xFract="0.24885071"
                           y3="-0.00874"
                           yFract="-0.00103555"
                           z3="8.4336"
                           zFract="0.37954995"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0049"
                           xFract="0.00058057"
                           y3="6.33949"
                           yFract="0.75112441"
                           z3="4.24001"
                           zFract="0.19081953"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33691"
                           xFract="0.75081872"
                           y3="0.00148"
                           yFract="0.00017536"
                           z3="8.4812"
                           zFract="0.38169217"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.00631"
                           xFract="0.00074763"
                           y3="2.1021"
                           yFract="0.24906398"
                           z3="6.13126"
                           zFract="0.27593429"/>
                     <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="2.11012"
                           xFract="0.25001422"
                           y3="-0.03335"
                           yFract="-0.00395142"
                           z3="6.29952"
                           zFract="0.28350675"/>
                     <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="-0.00236"
                           xFract="-0.00027962"
                           y3="-0.00474"
                           yFract="-0.00056161"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00133"
                           xFract="-0.00015758"
                           y3="-0.0999"
                           yFract="-0.01183649"
                           z3="8.4472"
                           zFract="0.38016202"/>
                     <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="1.98963"
                           xFract="0.23573815"
                           y3="2.03492"
                           yFract="0.24110427"
                           z3="4.23764"
                           zFract="0.19071287"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07116"
                           xFract="0.2453981"
                           y3="2.12455"
                           yFract="0.25172393"
                           z3="8.51919"
                           zFract="0.38340189"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50228081"
                           y3="2.11562"
                           yFract="0.25066588"
                           z3="6.35618"
                           zFract="0.28605671"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7507346"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="6.29794"
                           zFract="0.28343564"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49983649"
                           y3="-0.07155"
                           yFract="-0.00847749"
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                           zFract="0.19087669"/>
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                           xFract="0.50006398"
                           y3="-0.04224"
                           yFract="-0.00500474"
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                           zFract="0.38106931"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a59"
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                           xFract="0.76467773"
                           y3="2.03902"
                           yFract="0.24159005"
                           z3="4.18063"
                           zFract="0.18814716"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3820"
                           xFract="0.75616114"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="8.47549"
                           zFract="0.38143519"/>
                     <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="0.05607"
                           xFract="0.00664336"
                           y3="6.34873"
                           yFract="0.75221919"
                           z3="6.36085"
                           zFract="0.28626688"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1120"
                           xFract="0.25023697"
                           y3="4.24531"
                           yFract="0.50299882"
                           z3="6.36642"
                           zFract="0.28651755"/>
                     <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="0.04442"
                           xFract="0.00526303"
                           y3="4.23284"
                           yFract="0.50152133"
                           z3="4.25287"
                           zFract="0.19139829"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 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.8">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2507654"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="6.32976"
                           zFract="0.28486769"/>
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                           xFract="-0.0003045"
                           y3="0.01273"
                           yFract="0.00150829"
                           z3="6.33232"
                           zFract="0.2849829"/>
                     <atom elementType="Ni"
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                           x3="4.22347"
                           xFract="0.50041114"
                           y3="6.30535"
                           yFract="0.74707938"
                           z3="8.43525"
                           zFract="0.37962421"/>
                     <atom elementType="Ni"
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                           x3="4.21534"
                           xFract="0.49944787"
                           y3="6.33588"
                           yFract="0.75069668"
                           z3="4.20111"
                           zFract="0.18906886"/>
                     <atom elementType="Ni"
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                           x3="6.33116"
                           xFract="0.75013744"
                           y3="0.01437"
                           yFract="0.00170261"
                           z3="4.2053"
                           zFract="0.18925743"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00914"
                           xFract="-0.00108294"
                           y3="2.10045"
                           yFract="0.24886848"
                           z3="4.17527"
                           zFract="0.18790594"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="-0.00066114"
                           y3="6.31037"
                           yFract="0.74767417"
                           z3="8.41995"
                           zFract="0.37893564"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2429"
                           xFract="0.50271327"
                           y3="2.11981"
                           yFract="0.25116232"
                           z3="8.43512"
                           zFract="0.37961836"/>
                     <atom elementType="Mg"
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                           x3="2.11001"
                           xFract="0.25000118"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="4.19871"
                           zFract="0.18896085"/>
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                           x3="2.09237"
                           xFract="0.24791114"
                           y3="4.24274"
                           yFract="0.50269431"
                           z3="8.43558"
                           zFract="0.37963906"/>
                     <atom elementType="Mg"
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                           x3="4.23559"
                           xFract="0.50184716"
                           y3="4.23956"
                           yFract="0.50231754"
                           z3="6.33211"
                           zFract="0.28497345"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35472"
                           xFract="0.75292891"
                           y3="2.10896"
                           yFract="0.24987678"
                           z3="6.33348"
                           zFract="0.2850351"/>
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                           id="a18"
                           x3="-0.01621"
                           xFract="-0.00192062"
                           y3="4.21368"
                           yFract="0.49925118"
                           z3="6.34095"
                           zFract="0.28537129"/>
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                           id="a19"
                           x3="4.22555"
                           xFract="0.50065758"
                           y3="-0.02186"
                           yFract="-0.00259005"
                           z3="6.32989"
                           zFract="0.28487354"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21827"
                           xFract="0.49979502"
                           y3="2.10613"
                           yFract="0.24954147"
                           z3="4.23207"
                           zFract="0.1904622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32986"
                           xFract="0.74998341"
                           y3="4.21314"
                           yFract="0.4991872"
                           z3="8.57904"
                           zFract="0.38609541"/>
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                           id="a28"
                           x3="-0.01486"
                           xFract="-0.00176066"
                           y3="2.12498"
                           yFract="0.25177488"
                           z3="8.5547"
                           zFract="0.3850"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11723"
                           xFract="0.25085664"
                           y3="4.2069"
                           yFract="0.49844787"
                           z3="4.22882"
                           zFract="0.19031593"/>
                     <atom elementType="Zn"
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                           x3="2.10115"
                           xFract="0.24895142"
                           y3="2.1063"
                           yFract="0.24956161"
                           z3="6.35546"
                           zFract="0.2860243"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11649"
                           xFract="0.25076896"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="6.33173"
                           zFract="0.28495635"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="0.01527"
                           yFract="0.00180924"
                           z3="6.32883"
                           zFract="0.28482583"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22331"
                           xFract="0.50039218"
                           y3="6.30584"
                           yFract="0.74713744"
                           z3="8.44362"
                           zFract="0.3800009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="6.34029"
                           yFract="0.75121919"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33232"
                           xFract="0.75027488"
                           y3="0.00127"
                           yFract="0.00015047"
                           z3="4.20721"
                           zFract="0.18934338"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01658"
                           xFract="0.00196445"
                           y3="2.09444"
                           yFract="0.2481564"
                           z3="4.17655"
                           zFract="0.18796355"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00618"
                           xFract="-0.00073223"
                           y3="6.32155"
                           yFract="0.74899882"
                           z3="8.42722"
                           zFract="0.37926283"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24176"
                           xFract="0.5025782"
                           y3="2.11982"
                           yFract="0.25116351"
                           z3="8.44481"
                           zFract="0.38005446"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10571"
                           xFract="0.24949171"
                           y3="0.0070"
                           yFract="0.00082938"
                           z3="4.20182"
                           zFract="0.18910081"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08377"
                           xFract="0.24689218"
                           y3="4.2509"
                           yFract="0.50366114"
                           z3="8.43835"
                           zFract="0.37976373"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23592"
                           xFract="0.50188626"
                           y3="4.2484"
                           yFract="0.50336493"
                           z3="6.32887"
                           zFract="0.28482763"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.37718"
                           xFract="0.75559005"
                           y3="2.10874"
                           yFract="0.24985071"
                           z3="6.32953"
                           zFract="0.28485734"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01632"
                           xFract="-0.00193365"
                           y3="4.21143"
                           yFract="0.4989846"
                           z3="6.3366"
                           zFract="0.28517552"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22771"
                           xFract="0.50091351"
                           y3="-0.03438"
                           yFract="-0.00407346"
                           z3="6.33356"
                           zFract="0.2850387"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="2.1046"
                           yFract="0.24936019"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33178"
                           xFract="0.7502109"
                           y3="4.21997"
                           yFract="0.49999645"
                           z3="8.61112"
                           zFract="0.38753915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00835"
                           xFract="-0.00098934"
                           y3="2.12388"
                           yFract="0.25164455"
                           z3="8.58027"
                           zFract="0.38615077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11816"
                           xFract="0.25096682"
                           y3="4.19811"
                           yFract="0.4974064"
                           z3="4.23687"
                           zFract="0.19067822"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08542"
                           xFract="0.24708768"
                           y3="2.10707"
                           yFract="0.24965284"
                           z3="6.36332"
                           zFract="0.28637804"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32377"
                           xFract="0.74926185"
                           y3="6.31072"
                           yFract="0.74771564"
                           z3="6.38133"
                           zFract="0.28718857"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32559"
                           xFract="0.74947749"
                           y3="4.21992"
                           yFract="0.49999052"
                           z3="4.17914"
                           zFract="0.18808011"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09273"
                           xFract="0.24795379"
                           y3="-0.00923"
                           yFract="-0.0010936"
                           z3="8.43834"
                           zFract="0.37976328"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00067"
                           xFract="0.00007938"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="4.24115"
                           zFract="0.19087084"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3466"
                           xFract="0.75196682"
                           y3="-0.0071"
                           yFract="-0.00084123"
                           z3="8.48398"
                           zFract="0.38181728"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="-0.01445"
                           xFract="-0.00171209"
                           y3="2.10237"
                           yFract="0.24909597"
                           z3="6.13179"
                           zFract="0.27595815"/>
                     <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="2.12016"
                           xFract="0.25120379"
                           y3="-0.0217"
                           yFract="-0.00257109"
                           z3="6.30353"
                           zFract="0.28368722"/>
                     <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="-0.0046"
                           xFract="-0.00054502"
                           y3="-0.01672"
                           yFract="-0.00198104"
                           z3="4.19081"
                           zFract="0.18860531"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00534"
                           xFract="-0.0006327"
                           y3="-0.11086"
                           yFract="-0.01313507"
                           z3="8.44471"
                           zFract="0.38004995"/>
                     <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="1.97852"
                           xFract="0.2344218"
                           y3="2.03237"
                           yFract="0.24080213"
                           z3="4.22457"
                           zFract="0.19012466"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07427"
                           xFract="0.24576659"
                           y3="2.13113"
                           yFract="0.25250355"
                           z3="8.52353"
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                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11458"
                           xFract="0.25054265"
                           y3="6.33207"
                           yFract="0.75024526"
                           z3="6.33451"
                           zFract="0.28508146"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00345"
                           xFract="-0.00040877"
                           y3="0.01257"
                           yFract="0.00148934"
                           z3="6.33032"
                           zFract="0.28489289"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22308"
                           xFract="0.50036493"
                           y3="6.30846"
                           yFract="0.74744787"
                           z3="8.45762"
                           zFract="0.38063096"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20931"
                           xFract="0.49873341"
                           y3="6.34177"
                           yFract="0.75139455"
                           z3="4.21951"
                           zFract="0.18989694"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33524"
                           xFract="0.75062085"
                           y3="0.00094"
                           yFract="0.00011137"
                           z3="4.21089"
                           zFract="0.189509"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00543"
                           xFract="0.00064336"
                           y3="2.0943"
                           yFract="0.24813981"
                           z3="4.17232"
                           zFract="0.18777318"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00639"
                           xFract="-0.00075711"
                           y3="6.32027"
                           yFract="0.74884716"
                           z3="8.43119"
                           zFract="0.37944149"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24338"
                           xFract="0.50277014"
                           y3="2.11733"
                           yFract="0.25086848"
                           z3="8.44455"
                           zFract="0.38004275"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10295"
                           xFract="0.24916469"
                           y3="0.00399"
                           yFract="0.00047275"
                           z3="4.20824"
                           zFract="0.18938974"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07883"
                           xFract="0.24630687"
                           y3="4.25285"
                           yFract="0.50389218"
                           z3="8.44092"
                           zFract="0.37987939"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23717"
                           xFract="0.50203436"
                           y3="4.24493"
                           yFract="0.50295379"
                           z3="6.33137"
                           zFract="0.28494014"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.37892"
                           xFract="0.75579621"
                           y3="2.10797"
                           yFract="0.24975948"
                           z3="6.3294"
                           zFract="0.28485149"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01678"
                           xFract="-0.00198815"
                           y3="4.21346"
                           yFract="0.49922512"
                           z3="6.3341"
                           zFract="0.28506301"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23097"
                           xFract="0.50129976"
                           y3="-0.03262"
                           yFract="-0.00386493"
                           z3="6.33879"
                           zFract="0.28527408"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20337"
                           xFract="0.49802962"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="4.22924"
                           zFract="0.19033483"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33449"
                           xFract="0.75053199"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="8.62521"
                           zFract="0.38817327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0077"
                           xFract="-0.00091232"
                           y3="2.12335"
                           yFract="0.25158175"
                           z3="8.59505"
                           zFract="0.38681593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11937"
                           xFract="0.25111019"
                           y3="4.19402"
                           yFract="0.4969218"
                           z3="4.23737"
                           zFract="0.19070072"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08082"
                           xFract="0.24654265"
                           y3="2.10867"
                           yFract="0.24984242"
                           z3="6.37005"
                           zFract="0.28668092"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="6.30572"
                           yFract="0.74712322"
                           z3="6.38984"
                           zFract="0.28757156"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32682"
                           xFract="0.74962322"
                           y3="4.22298"
                           yFract="0.50035308"
                           z3="4.18305"
                           zFract="0.18825608"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09097"
                           xFract="0.24774526"
                           y3="-0.00901"
                           yFract="-0.00106754"
                           z3="8.44219"
                           zFract="0.37993654"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="6.33816"
                           yFract="0.75096682"
                           z3="4.23939"
                           zFract="0.19079163"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34862"
                           xFract="0.75220616"
                           y3="-0.00726"
                           yFract="-0.00086019"
                           z3="8.48884"
                           zFract="0.382036"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="-0.01485"
                           xFract="-0.00175948"
                           y3="2.10314"
                           yFract="0.2491872"
                           z3="6.13129"
                           zFract="0.27593564"/>
                     <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="2.12285"
                           xFract="0.25152251"
                           y3="-0.01564"
                           yFract="-0.00185308"
                           z3="6.30594"
                           zFract="0.28379568"/>
                     <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="-0.00728"
                           xFract="-0.00086256"
                           y3="-0.02504"
                           yFract="-0.00296682"
                           z3="4.19096"
                           zFract="0.18861206"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00513"
                           xFract="-0.00060782"
                           y3="-0.1225"
                           yFract="-0.01451422"
                           z3="8.44392"
                           zFract="0.3800144"/>
                     <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="1.97206"
                           xFract="0.2336564"
                           y3="2.02638"
                           yFract="0.24009242"
                           z3="4.2187"
                           zFract="0.18986049"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07095"
                           xFract="0.24537322"
                           y3="2.13507"
                           yFract="0.25297038"
                           z3="8.53087"
                           zFract="0.38392754"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50458886"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="6.33916"
                           zFract="0.28529073"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74974645"
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                           yFract="0.00262915"
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                           zFract="0.28424122"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76717654"
                           y3="2.06659"
                           yFract="0.24485664"
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                     <atom elementType="O"
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                           xFract="0.75563863"
                           y3="2.10598"
                           yFract="0.2495237"
                           z3="8.47767"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04882"
                           xFract="0.00578436"
                           y3="6.34633"
                           yFract="0.75193483"
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                           zFract="0.28589424"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1138"
                           xFract="0.25045024"
                           y3="4.24303"
                           yFract="0.50272867"
                           z3="6.3754"
                           zFract="0.28692169"/>
                     <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="0.0556"
                           xFract="0.00658768"
                           y3="4.25235"
                           yFract="0.50383294"
                           z3="4.2365"
                           zFract="0.19066157"/>
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                           xFract="-0.00195379"
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                           yFract="0.51158175"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           x3="2.15489"
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                     <bond atomRefs2="a32 a75" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a62" 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.13">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.11616"
                           xFract="0.25072986"
                           y3="6.33487"
                           yFract="0.75057701"
                           z3="6.33593"
                           zFract="0.28514536"/>
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                           xFract="-0.00048341"
                           y3="0.01121"
                           yFract="0.0013282"
                           z3="6.33329"
                           zFract="0.28502655"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22232"
                           xFract="0.50027488"
                           y3="6.30756"
                           yFract="0.74734123"
                           z3="8.4629"
                           zFract="0.38086859"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20872"
                           xFract="0.49866351"
                           y3="6.34423"
                           yFract="0.75168602"
                           z3="4.22118"
                           zFract="0.1899721"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33314"
                           xFract="0.75037204"
                           y3="0.00403"
                           yFract="0.00047749"
                           z3="4.21204"
                           zFract="0.18956076"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00596"
                           xFract="0.00070616"
                           y3="2.09571"
                           yFract="0.24830687"
                           z3="4.17312"
                           zFract="0.18780918"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00522"
                           xFract="-0.00061848"
                           y3="6.31431"
                           yFract="0.748141"
                           z3="8.43261"
                           zFract="0.3795054"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24484"
                           xFract="0.50294313"
                           y3="2.11739"
                           yFract="0.25087559"
                           z3="8.44083"
                           zFract="0.37987534"/>
                     <atom elementType="Mg"
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                           x3="2.10374"
                           xFract="0.24925829"
                           y3="0.00373"
                           yFract="0.00044194"
                           z3="4.21065"
                           zFract="0.1894982"/>
                     <atom elementType="Mg"
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                           x3="2.08083"
                           xFract="0.24654384"
                           y3="4.24962"
                           yFract="0.50350948"
                           z3="8.44362"
                           zFract="0.3800009"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2381"
                           xFract="0.50214455"
                           y3="4.24145"
                           yFract="0.50254147"
                           z3="6.33607"
                           zFract="0.28515167"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.37325"
                           xFract="0.75512441"
                           y3="2.10833"
                           yFract="0.24980213"
                           z3="6.33187"
                           zFract="0.28496265"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01649"
                           xFract="-0.00195379"
                           y3="4.21366"
                           yFract="0.49924882"
                           z3="6.33527"
                           zFract="0.28511566"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23173"
                           xFract="0.50138981"
                           y3="-0.02833"
                           yFract="-0.00335664"
                           z3="6.3388"
                           zFract="0.28527453"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.20334"
                           xFract="0.49802607"
                           y3="2.10811"
                           yFract="0.24977607"
                           z3="4.22693"
                           zFract="0.19023087"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33534"
                           xFract="0.7506327"
                           y3="4.21824"
                           yFract="0.49979147"
                           z3="8.62401"
                           zFract="0.38811926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01028"
                           xFract="-0.00121801"
                           y3="2.12458"
                           yFract="0.25172749"
                           z3="8.59661"
                           zFract="0.38688614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12032"
                           xFract="0.25122275"
                           y3="4.19445"
                           yFract="0.49697275"
                           z3="4.23501"
                           zFract="0.19059451"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08164"
                           xFract="0.24663981"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="6.36982"
                           zFract="0.28667057"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32755"
                           xFract="0.74970972"
                           y3="6.30418"
                           yFract="0.74694076"
                           z3="6.39119"
                           zFract="0.28763231"/>
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                           x3="6.32548"
                           xFract="0.74946445"
                           y3="4.22291"
                           yFract="0.50034479"
                           z3="4.18183"
                           zFract="0.18820117"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" 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="2.11702"
                           xFract="0.25083175"
                           y3="6.3339"
                           yFract="0.75046209"
                           z3="6.33836"
                           zFract="0.28525473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00422"
                           xFract="-0.0005"
                           y3="0.00927"
                           yFract="0.00109834"
                           z3="6.3377"
                           zFract="0.28522502"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22236"
                           xFract="0.50027962"
                           y3="6.30714"
                           yFract="0.74729147"
                           z3="8.4687"
                           zFract="0.38112961"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20893"
                           xFract="0.49868839"
                           y3="6.34363"
                           yFract="0.75161493"
                           z3="4.22486"
                           zFract="0.19013771"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="0.00428"
                           yFract="0.00050711"
                           z3="4.21284"
                           zFract="0.18959676"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0068"
                           xFract="0.00080569"
                           y3="2.09616"
                           yFract="0.24836019"
                           z3="4.17841"
                           zFract="0.18804725"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00489"
                           xFract="-0.00057938"
                           y3="6.31525"
                           yFract="0.74825237"
                           z3="8.43443"
                           zFract="0.37958731"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24469"
                           xFract="0.50292536"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="8.43992"
                           zFract="0.37983438"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10381"
                           xFract="0.24926659"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.21239"
                           zFract="0.18957651"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0835"
                           xFract="0.24686019"
                           y3="4.24654"
                           yFract="0.50314455"
                           z3="8.44603"
                           zFract="0.38010936"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23739"
                           xFract="0.50206043"
                           y3="4.24238"
                           yFract="0.50265166"
                           z3="6.33993"
                           zFract="0.28532538"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3740"
                           xFract="0.75521327"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="6.33229"
                           zFract="0.28498155"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01453"
                           xFract="-0.00172156"
                           y3="4.21344"
                           yFract="0.49922275"
                           z3="6.33742"
                           zFract="0.28521242"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23245"
                           xFract="0.50147512"
                           y3="-0.02814"
                           yFract="-0.00333412"
                           z3="6.34004"
                           zFract="0.28533033"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20352"
                           xFract="0.49804739"
                           y3="2.11056"
                           yFract="0.25006635"
                           z3="4.22216"
                           zFract="0.1900162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33644"
                           xFract="0.75076303"
                           y3="4.21583"
                           yFract="0.49950592"
                           z3="8.62226"
                           zFract="0.3880405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0111"
                           xFract="-0.00131517"
                           y3="2.12577"
                           yFract="0.25186848"
                           z3="8.59708"
                           zFract="0.38690729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12153"
                           xFract="0.25136611"
                           y3="4.19567"
                           yFract="0.4971173"
                           z3="4.23464"
                           zFract="0.19057786"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08016"
                           xFract="0.24646445"
                           y3="2.10966"
                           yFract="0.24995972"
                           z3="6.36932"
                           zFract="0.28664806"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32607"
                           xFract="0.74953436"
                           y3="6.30292"
                           yFract="0.74679147"
                           z3="6.39304"
                           zFract="0.28771557"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32359"
                           xFract="0.74924052"
                           y3="4.22248"
                           yFract="0.50029384"
                           z3="4.18324"
                           zFract="0.18826463"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09341"
                           xFract="0.24803436"
                           y3="-0.00612"
                           yFract="-0.00072512"
                           z3="8.44709"
                           zFract="0.38015707"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00271"
                           xFract="0.00032109"
                           y3="6.33622"
                           yFract="0.75073697"
                           z3="4.23187"
                           zFract="0.1904532"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34821"
                           xFract="0.75215758"
                           y3="-0.00307"
                           yFract="-0.00036374"
                           z3="8.49147"
                           zFract="0.38215437"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="-0.01199"
                           xFract="-0.00142062"
                           y3="2.10416"
                           yFract="0.24930806"
                           z3="6.14405"
                           zFract="0.2765099"/>
                     <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="2.11918"
                           xFract="0.25108768"
                           y3="-0.01975"
                           yFract="-0.00234005"
                           z3="6.30718"
                           zFract="0.28385149"/>
                     <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="-0.0092"
                           xFract="-0.00109005"
                           y3="-0.02257"
                           yFract="-0.00267417"
                           z3="4.20024"
                           zFract="0.1890297"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="-0.12046"
                           yFract="-0.01427251"
                           z3="8.44882"
                           zFract="0.38023492"/>
                     <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="1.97879"
                           xFract="0.23445379"
                           y3="2.02985"
                           yFract="0.24050355"
                           z3="4.21516"
                           zFract="0.18970117"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07395"
                           xFract="0.24572867"
                           y3="2.13373"
                           yFract="0.25281161"
                           z3="8.53371"
                           zFract="0.38405536"/>
                     <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="4.25724"
                           xFract="0.50441232"
                           y3="2.11058"
                           yFract="0.25006872"
                           z3="6.33468"
                           zFract="0.28508911"/>
                     <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="6.33283"
                           xFract="0.75033531"
                           y3="0.01854"
                           yFract="0.00219668"
                           z3="6.31407"
                           zFract="0.28416157"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="-0.08512"
                           yFract="-0.01008531"
                           z3="4.25805"
                           zFract="0.19163141"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22782"
                           xFract="0.50092654"
                           y3="-0.01466"
                           yFract="-0.00173697"
                           z3="8.46833"
                           zFract="0.38111296"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.4679"
                           xFract="0.76633886"
                           y3="2.06655"
                           yFract="0.2448519"
                           z3="4.18456"
                           zFract="0.18832403"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.37525"
                           xFract="0.75536137"
                           y3="2.10981"
                           yFract="0.24997749"
                           z3="8.47895"
                           zFract="0.38159091"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.04989"
                           xFract="0.00591114"
                           y3="6.34221"
                           yFract="0.75144668"
                           z3="6.35894"
                           zFract="0.28618092"/>
                     <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="2.11113"
                           xFract="0.25013389"
                           y3="4.24427"
                           yFract="0.50287559"
                           z3="6.37988"
                           zFract="0.28712331"/>
                     <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="0.06219"
                           xFract="0.00736848"
                           y3="4.24839"
                           yFract="0.50336374"
                           z3="4.24248"
                           zFract="0.19093069"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01331"
                           xFract="-0.00157701"
                           y3="4.31891"
                           yFract="0.51171919"
                           z3="8.44528"
                           zFract="0.38007561"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.15823"
                           xFract="0.25571445"
                           y3="6.41159"
                           yFract="0.75966706"
                           z3="4.26937"
                           zFract="0.19214086"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.05598"
                           xFract="0.24359953"
                           y3="6.32505"
                           yFract="0.74941351"
                           z3="8.44281"
                           zFract="0.37996445"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.18269"
                           xFract="0.49557938"
                           y3="6.32701"
                           yFract="0.74964573"
                           z3="6.32806"
                           zFract="0.28479118"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.33237"
                           xFract="0.75028081"
                           y3="4.18656"
                           yFract="0.49603791"
                           z3="6.21614"
                           zFract="0.27975428"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.15708"
                           xFract="0.49254502"
                           y3="4.34256"
                           yFract="0.51452133"
                           z3="4.21262"
                           zFract="0.18958686"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.21727"
                           xFract="0.49967654"
                           y3="4.23023"
                           yFract="0.50121209"
                           z3="8.47372"
                           zFract="0.38135554"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.27829"
                           xFract="0.74387322"
                           y3="6.36882"
                           yFract="0.75459953"
                           z3="4.2539"
                           zFract="0.19144464"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.39021"
                           xFract="0.75713389"
                           y3="6.32467"
                           yFract="0.74936848"
                           z3="8.51343"
                           zFract="0.38314266"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a69" order="S"/>
                     <bond atomRefs2="a1 a64" order="S"/>
                     <bond atomRefs2="a1 a62" order="S"/>
                     <bond atomRefs2="a1 a72" order="S"/>
                     <bond atomRefs2="a2 a42" order="S"/>
                     <bond atomRefs2="a2 a47" order="S"/>
                     <bond atomRefs2="a2 a44" order="S"/>
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                     <bond atomRefs2="a6 a76" order="S"/>
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                     <bond atomRefs2="a6 a51" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a7 a49" order="S"/>
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                     <bond atomRefs2="a7 a66" order="S"/>
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                     <bond atomRefs2="a8 a55" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
                     <bond atomRefs2="a9 a70" order="S"/>
                     <bond atomRefs2="a9 a62" order="S"/>
                     <bond atomRefs2="a9 a67" order="S"/>
                     <bond atomRefs2="a10 a61" order="S"/>
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                     <bond atomRefs2="a10 a68" order="S"/>
                     <bond atomRefs2="a11 a58" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
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                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a52" order="S"/>
                     <bond atomRefs2="a12 a57" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a60" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a58" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a67" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a41" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" 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">-0.001 -0.001 0.014 0.001 -0.001 -0.000 0.004 0.004 0.014 0.007 0.002 0.003 0.001 -0.000 0.000 -0.001 -0.000 0.001 0.001 0.000 -0.002 0.015 0.011 -0.003 -0.005 0.002 -0.004 0.004 -0.002 -0.002 0.005 -0.001 0.001 0.002 0.003 -0.002 0.016 0.001 0.016 0.002 0.004 0.007 -0.001 0.009 0.005 0.015 0.006 0.005 0.004 -0.000 0.010 -0.000 0.007 0.009 0.007 0.007 0.003 0.005 0.010 0.002 0.004 0.016 0.005 0.007 0.002 0.009 0.005 0.004 0.007 0.010 0.006 0.010 0.006 0.001 0.008 0.009 0.006 0.004 0.009 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.004 -0.003 0.012 0.003 -0.002 -0.002 0.001 0.004 0.014 0.006 0.003 0.001 0.003 0.003 0.001 0.000 0.001 0.002 0.002 0.001 -0.001 0.009 0.006 -0.002 -0.001 0.001 -0.001 0.003 -0.001 -0.002 0.006 0.006 0.004 0.008 0.005 0.000 0.021 0.007 0.013 0.005 0.084 0.086 -0.046 0.105 0.046 0.186 0.076 0.094 0.033 -0.010 0.186 -0.011 0.136 0.125 0.083 0.036 0.038 0.073 0.118 0.028 0.035 0.219 0.068 0.102 0.003 0.133 0.046 0.015 0.040 0.100 0.033 0.143 0.134 0.032 0.100 0.099 0.082 0.044 0.116 0.096</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.319 1.541 1.266 0.938 1.527 1.531 0.909 1.212 1.038 1.273 0.001 -0.000 0.001 0.001 0.000 -0.000 0.001 0.001 0.001 0.000 0.169 -0.322 -0.202 0.505 0.514 -0.422 0.457 -0.217 0.022 0.531 0.008 0.013 0.007 0.018 0.009 0.003 0.025 0.012 0.003 0.009 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.313 1.537 1.292 0.942 1.525 1.529 0.913 1.220 1.067 1.287 0.006 0.003 0.005 0.004 0.001 -0.000 0.001 0.003 0.004 0.002 0.166 -0.299 -0.185 0.500 0.508 -0.418 0.452 -0.210 0.019 0.527 0.018 0.018 0.011 0.028 0.016 0.001 0.062 0.019 0.032 0.016 0.088 0.093 -0.048 0.114 0.051 0.201 0.082 0.099 0.036 -0.011 0.196 -0.011 0.143 0.134 0.090 0.043 0.041 0.077 0.127 0.030 0.040 0.235 0.073 0.109 0.005 0.142 0.051 0.018 0.047 0.110 0.039 0.153 0.140 0.032 0.108 0.108 0.087 0.048 0.126 0.106</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.358</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.230</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.703</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.291</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.92436061</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.91508830</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.91972445</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5531</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2813547E-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="2.11702"
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                  <bond atomRefs2="a16 a73" order="S"/>
                  <bond atomRefs2="a16 a75" order="S"/>
                  <bond atomRefs2="a16 a58" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a74" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a18 a67" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
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                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
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                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
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                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
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                  <bond atomRefs2="a26 a68" order="S"/>
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                  <bond atomRefs2="a29 a71" order="S"/>
                  <bond atomRefs2="a29 a79" order="S"/>
                  <bond atomRefs2="a30 a76" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a33 a79" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a33 a74" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a39 a71" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a78" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
