<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        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="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a31"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
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                  <bond atomRefs2="a40 a74" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:idipol">
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.00014"
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                           y3="2.11147"
                           yFract="0.25017417"
                           z3="4.22496"
                           zFract="0.19014221"/>
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                           x3="4.20673"
                           xFract="0.49842773"
                           y3="-0.00513"
                           yFract="-0.00060782"
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                           zFract="0.28483618"/>
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                           xFract="0.2500"
                           y3="6.3300"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.49902607"
                           y3="6.32277"
                           yFract="0.74914336"
                           z3="8.43362"
                           zFract="0.37955086"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.75093365"
                           y3="6.31767"
                           yFract="0.7485391"
                           z3="6.32405"
                           zFract="0.28461071"/>
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                           xFract="0.00040403"
                           y3="4.21828"
                           yFract="0.49979621"
                           z3="6.35505"
                           zFract="0.28600585"/>
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                           y3="0.00124"
                           yFract="0.00014692"
                           z3="8.46741"
                           zFract="0.38107156"/>
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                           y3="4.2178"
                           yFract="0.49973934"
                           z3="8.46698"
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                           xFract="0.49965047"
                           y3="6.33035"
                           yFract="0.75004147"
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                           yFract="0.49990758"
                           z3="8.47486"
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                           y3="0.0000"
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02085"
                           xFract="0.00247038"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="6.37143"
                           zFract="0.28674302"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00796"
                           xFract="0.00094313"
                           y3="6.3198"
                           yFract="0.74879147"
                           z3="8.43459"
                           zFract="0.37959451"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32869"
                           xFract="0.74984479"
                           y3="4.23149"
                           yFract="0.50136137"
                           z3="4.21141"
                           zFract="0.1895324"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10775"
                           xFract="0.24973341"
                           y3="6.33377"
                           yFract="0.75044668"
                           z3="6.34777"
                           zFract="0.28567822"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2108"
                           xFract="0.49890995"
                           y3="2.11661"
                           yFract="0.25078318"
                           z3="8.41274"
                           zFract="0.37861116"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22476"
                           xFract="0.50056398"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="4.23061"
                           zFract="0.19039649"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19219"
                           xFract="0.49670498"
                           y3="-0.01074"
                           yFract="-0.00127251"
                           z3="6.32847"
                           zFract="0.28480963"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20278"
                           xFract="0.49795972"
                           y3="6.31486"
                           yFract="0.74820616"
                           z3="8.42708"
                           zFract="0.37925653"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34651"
                           xFract="0.75195616"
                           y3="6.30418"
                           yFract="0.74694076"
                           z3="6.31799"
                           zFract="0.28433798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00715"
                           xFract="0.00084716"
                           y3="4.2164"
                           yFract="0.49957346"
                           z3="6.38294"
                           zFract="0.28726103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10518"
                           xFract="0.24942891"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="8.49787"
                           zFract="0.38244239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33966"
                           xFract="0.75114455"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="8.49697"
                           zFract="0.38240189"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21383"
                           xFract="0.49926896"
                           y3="6.33074"
                           yFract="0.75008768"
                           z3="4.21816"
                           zFract="0.18983618"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10889"
                           xFract="0.24986848"
                           y3="-0.01046"
                           yFract="-0.00123934"
                           z3="4.22124"
                           zFract="0.1899748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10023"
                           xFract="0.24884242"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="8.51349"
                           zFract="0.38314536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="6.33196"
                           yFract="0.75023223"
                           z3="4.22248"
                           zFract="0.1900306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00742"
                           xFract="0.00087915"
                           y3="2.12173"
                           yFract="0.25138981"
                           z3="8.52607"
                           zFract="0.38371152"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09247"
                           xFract="0.24792299"
                           y3="2.11356"
                           yFract="0.2504218"
                           z3="6.36673"
                           zFract="0.2865315"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33779"
                           xFract="0.75092299"
                           y3="0.01067"
                           yFract="0.00126422"
                           z3="8.46872"
                           zFract="0.38113051"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33553"
                           xFract="0.75065521"
                           y3="-0.00947"
                           yFract="-0.00112204"
                           z3="4.2183"
                           zFract="0.18984248"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21209"
                           xFract="0.4990628"
                           y3="4.23315"
                           yFract="0.50155806"
                           z3="6.3551"
                           zFract="0.2860081"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10423"
                           xFract="0.24931635"
                           y3="4.23569"
                           yFract="0.501859"
                           z3="4.23489"
                           zFract="0.19058911"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="4.24006"
                           zFract="0.19082178"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34747"
                           xFract="0.75206991"
                           y3="2.1265"
                           yFract="0.25195498"
                           z3="6.36279"
                           zFract="0.28635419"/>
                     <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="0.00121"
                           xFract="0.00014336"
                           y3="2.06436"
                           yFract="0.24459242"
                           z3="6.24579"
                           zFract="0.28108866"/>
                     <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="2.0904"
                           xFract="0.24767773"
                           y3="-0.03989"
                           yFract="-0.0047263"
                           z3="6.25443"
                           zFract="0.2814775"/>
                     <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="-0.00582"
                           xFract="-0.00068957"
                           y3="-0.00358"
                           yFract="-0.00042417"
                           z3="4.23008"
                           zFract="0.19037264"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01339"
                           xFract="0.00158649"
                           y3="-0.02083"
                           yFract="-0.00246801"
                           z3="8.39765"
                           zFract="0.37793204"/>
                     <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="2.14944"
                           xFract="0.25467299"
                           y3="2.11888"
                           yFract="0.25105213"
                           z3="4.17477"
                           zFract="0.18788344"/>
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                           id="a50"
                           x3="2.12446"
                           xFract="0.25171327"
                           y3="2.12092"
                           yFract="0.25129384"
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                           zFract="0.38044374"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50002607"
                           y3="2.06444"
                           yFract="0.2446019"
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                           zFract="0.28483708"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.04656"
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                           zFract="0.28364221"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           xFract="0.74852962"
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
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                     <bond atomRefs2="a36 a76" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a74" 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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                           x3="0.02406"
                           xFract="0.00285071"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="6.37786"
                           zFract="0.2870324"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00919"
                           xFract="0.00108886"
                           y3="6.31823"
                           yFract="0.74860545"
                           z3="8.43382"
                           zFract="0.37955986"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32849"
                           xFract="0.74982109"
                           y3="4.23325"
                           yFract="0.50156991"
                           z3="4.21012"
                           zFract="0.18947435"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1074"
                           xFract="0.24969194"
                           y3="6.33435"
                           yFract="0.7505154"
                           z3="6.35056"
                           zFract="0.28580378"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20939"
                           xFract="0.49874289"
                           y3="2.11762"
                           yFract="0.25090284"
                           z3="8.40861"
                           zFract="0.37842529"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22549"
                           xFract="0.50065047"
                           y3="2.11354"
                           yFract="0.25041943"
                           z3="4.23227"
                           zFract="0.1904712"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18791"
                           xFract="0.49619787"
                           y3="-0.01239"
                           yFract="-0.00146801"
                           z3="6.3283"
                           zFract="0.28480198"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20013"
                           xFract="0.49764573"
                           y3="6.31253"
                           yFract="0.74793009"
                           z3="8.42515"
                           zFract="0.37916967"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34904"
                           xFract="0.75225592"
                           y3="6.30021"
                           yFract="0.74647038"
                           z3="6.31621"
                           zFract="0.28425788"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00824"
                           xFract="0.0009763"
                           y3="4.21585"
                           yFract="0.49950829"
                           z3="6.39114"
                           zFract="0.28763006"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="0.00301"
                           yFract="0.00035664"
                           z3="8.50683"
                           zFract="0.38284563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34114"
                           xFract="0.75131991"
                           y3="4.21469"
                           yFract="0.49937085"
                           z3="8.50578"
                           zFract="0.38279838"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21288"
                           xFract="0.4991564"
                           y3="6.33085"
                           yFract="0.75010071"
                           z3="4.21791"
                           zFract="0.18982493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10872"
                           xFract="0.24984834"
                           y3="-0.01207"
                           yFract="-0.00143009"
                           z3="4.22146"
                           zFract="0.1899847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09873"
                           xFract="0.24866469"
                           y3="4.21812"
                           yFract="0.49977725"
                           z3="8.52484"
                           zFract="0.38365617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00717"
                           xFract="0.00084953"
                           y3="6.33227"
                           yFract="0.75026896"
                           z3="4.22289"
                           zFract="0.19004905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00855"
                           xFract="0.00101303"
                           y3="2.12353"
                           yFract="0.25160308"
                           z3="8.53935"
                           zFract="0.38430918"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08977"
                           xFract="0.24760308"
                           y3="2.11411"
                           yFract="0.25048697"
                           z3="6.37244"
                           zFract="0.28678848"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33898"
                           xFract="0.75106398"
                           y3="0.01231"
                           yFract="0.00145853"
                           z3="8.4732"
                           zFract="0.38133213"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="-0.01092"
                           yFract="-0.00129384"
                           z3="4.21806"
                           zFract="0.18983168"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21087"
                           xFract="0.49891825"
                           y3="4.23517"
                           yFract="0.50179739"
                           z3="6.35902"
                           zFract="0.28618452"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10334"
                           xFract="0.2492109"
                           y3="4.2381"
                           yFract="0.50214455"
                           z3="4.23721"
                           zFract="0.19069352"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="4.24317"
                           zFract="0.19096175"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35016"
                           xFract="0.75238863"
                           y3="2.12903"
                           yFract="0.25225474"
                           z3="6.3679"
                           zFract="0.28658416"/>
                     <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="0.00139"
                           xFract="0.00016469"
                           y3="2.05734"
                           yFract="0.24376066"
                           z3="6.23292"
                           zFract="0.28050945"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
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                     <bond atomRefs2="a26 a67" order="S"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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="0.00935"
                           xFract="0.00110782"
                           y3="-0.01608"
                           yFract="-0.00190521"
                           z3="6.34636"
                           zFract="0.28561476"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="6.31417"
                           yFract="0.74812441"
                           z3="8.4432"
                           zFract="0.379982"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="4.1460"
                           zFract="0.18658866"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10268"
                           xFract="0.2491327"
                           y3="6.34257"
                           yFract="0.75148934"
                           z3="6.34637"
                           zFract="0.28561521"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20643"
                           xFract="0.49839218"
                           y3="2.10436"
                           yFract="0.24933175"
                           z3="8.40449"
                           zFract="0.37823987"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22324"
                           xFract="0.50038389"
                           y3="2.11632"
                           yFract="0.25074882"
                           z3="4.2405"
                           zFract="0.19084158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18808"
                           xFract="0.49621801"
                           y3="-0.01693"
                           yFract="-0.00200592"
                           z3="6.32326"
                           zFract="0.28457516"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19639"
                           xFract="0.49720261"
                           y3="6.31318"
                           yFract="0.74800711"
                           z3="8.42871"
                           zFract="0.37932988"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35842"
                           xFract="0.7533673"
                           y3="6.32596"
                           yFract="0.74952133"
                           z3="6.32084"
                           zFract="0.28446625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01546"
                           xFract="0.00183175"
                           y3="4.21909"
                           yFract="0.49989218"
                           z3="6.39254"
                           zFract="0.28769307"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1126"
                           xFract="0.25030806"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="8.55284"
                           zFract="0.38491629"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34335"
                           xFract="0.75158175"
                           y3="4.22359"
                           yFract="0.50042536"
                           z3="8.55663"
                           zFract="0.38508686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2084"
                           xFract="0.49862559"
                           y3="6.33306"
                           yFract="0.75036256"
                           z3="4.23219"
                           zFract="0.1904676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11369"
                           xFract="0.2504372"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="4.19032"
                           zFract="0.18858326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09725"
                           xFract="0.24848934"
                           y3="4.2181"
                           yFract="0.49977488"
                           z3="8.57909"
                           zFract="0.38609766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01167"
                           xFract="0.0013827"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="4.23876"
                           zFract="0.19076328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0164"
                           xFract="0.00194313"
                           y3="2.1304"
                           yFract="0.25241706"
                           z3="8.59263"
                           zFract="0.38670702"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07959"
                           xFract="0.24639692"
                           y3="2.11783"
                           yFract="0.25092773"
                           z3="6.37761"
                           zFract="0.28702115"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32845"
                           xFract="0.74981635"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="8.46521"
                           zFract="0.38097255"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33397"
                           xFract="0.75047038"
                           y3="-0.00683"
                           yFract="-0.00080924"
                           z3="4.23474"
                           zFract="0.19058236"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19864"
                           xFract="0.49746919"
                           y3="4.24379"
                           yFract="0.50281872"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10162"
                           xFract="0.24900711"
                           y3="4.22873"
                           yFract="0.50103436"
                           z3="4.18565"
                           zFract="0.18837309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00744"
                           xFract="0.00088152"
                           y3="2.11173"
                           yFract="0.25020498"
                           z3="4.20125"
                           zFract="0.18907516"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3603"
                           xFract="0.75359005"
                           y3="2.12069"
                           yFract="0.25126659"
                           z3="6.38456"
                           zFract="0.28733393"/>
                     <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="0.0086"
                           xFract="0.00101896"
                           y3="2.00525"
                           yFract="0.23758886"
                           z3="6.26177"
                           zFract="0.28180783"/>
                     <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="2.08086"
                           xFract="0.24654739"
                           y3="-0.05155"
                           yFract="-0.00610782"
                           z3="6.21174"
                           zFract="0.27955626"/>
                     <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="-0.01976"
                           xFract="-0.00234123"
                           y3="-0.01584"
                           yFract="-0.00187678"
                           z3="4.23144"
                           zFract="0.19043384"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03713"
                           xFract="0.00439929"
                           y3="-0.01906"
                           yFract="-0.00225829"
                           z3="8.39591"
                           zFract="0.37785374"/>
                     <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="2.16027"
                           xFract="0.25595616"
                           y3="2.1275"
                           yFract="0.25207346"
                           z3="4.1666"
                           zFract="0.18751575"/>
                     <atom elementType="O"
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                           x3="2.11393"
                           xFract="0.25046564"
                           y3="2.13928"
                           yFract="0.25346919"
                           z3="8.48047"
                           zFract="0.38165932"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21354"
                           xFract="0.4992346"
                           y3="2.06479"
                           yFract="0.24464336"
                           z3="6.35021"
                           zFract="0.28578803"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.3428"
                           xFract="0.75151659"
                           y3="-0.05202"
                           yFract="-0.00616351"
                           z3="6.31044"
                           zFract="0.2839982"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.24673"
                           xFract="0.50316706"
                           y3="0.04959"
                           yFract="0.00587559"
                           z3="4.20625"
                           zFract="0.18930018"/>
                     <atom elementType="O"
                           id="a57"
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                           xFract="0.49702962"
                           y3="0.03135"
                           yFract="0.00371445"
                           z3="8.46562"
                           zFract="0.380991"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02655"
                           xFract="0.00314573"
                           y3="-0.0031"
                           yFract="-0.0003673"
                           z3="6.34303"
                           zFract="0.2854649"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0053"
                           xFract="0.00062796"
                           y3="6.3158"
                           yFract="0.74831754"
                           z3="8.45934"
                           zFract="0.38070837"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31934"
                           xFract="0.74873697"
                           y3="4.22277"
                           yFract="0.5003282"
                           z3="4.13796"
                           zFract="0.18622682"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09852"
                           xFract="0.24863981"
                           y3="6.34212"
                           yFract="0.75143602"
                           z3="6.34457"
                           zFract="0.2855342"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20332"
                           xFract="0.4980237"
                           y3="2.10871"
                           yFract="0.24984716"
                           z3="8.42611"
                           zFract="0.37921287"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22198"
                           xFract="0.5002346"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="4.24932"
                           zFract="0.19123852"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17445"
                           xFract="0.49460308"
                           y3="-0.01765"
                           yFract="-0.00209123"
                           z3="6.32122"
                           zFract="0.28448335"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18882"
                           xFract="0.49630569"
                           y3="6.30795"
                           yFract="0.74738744"
                           z3="8.44275"
                           zFract="0.37996175"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36336"
                           xFract="0.75395261"
                           y3="6.30553"
                           yFract="0.74710071"
                           z3="6.31822"
                           zFract="0.28434833"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01401"
                           xFract="0.00165995"
                           y3="4.21646"
                           yFract="0.49958057"
                           z3="6.38399"
                           zFract="0.28730828"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="-0.00087"
                           yFract="-0.00010308"
                           z3="8.57586"
                           zFract="0.3859523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33924"
                           xFract="0.75109479"
                           y3="4.22219"
                           yFract="0.50025948"
                           z3="8.58879"
                           zFract="0.3865342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20509"
                           xFract="0.49823341"
                           y3="6.33553"
                           yFract="0.75065521"
                           z3="4.23768"
                           zFract="0.19071467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11664"
                           xFract="0.25078673"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="4.17458"
                           zFract="0.18787489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09994"
                           xFract="0.24880806"
                           y3="4.21823"
                           yFract="0.49979028"
                           z3="8.60769"
                           zFract="0.38738479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01634"
                           xFract="0.00193602"
                           y3="6.32329"
                           yFract="0.74920498"
                           z3="4.2434"
                           zFract="0.1909721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02185"
                           xFract="0.00258886"
                           y3="2.1317"
                           yFract="0.25257109"
                           z3="8.61664"
                           zFract="0.38778758"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06788"
                           xFract="0.24500948"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="6.38494"
                           zFract="0.28735104"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33091"
                           xFract="0.75010782"
                           y3="0.00162"
                           yFract="0.00019194"
                           z3="8.46476"
                           zFract="0.3809523"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33033"
                           xFract="0.7500391"
                           y3="-0.00301"
                           yFract="-0.00035664"
                           z3="4.2266"
                           zFract="0.19021602"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19966"
                           xFract="0.49759005"
                           y3="4.24388"
                           yFract="0.50282938"
                           z3="6.36597"
                           zFract="0.2864973"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0967"
                           xFract="0.24842417"
                           y3="4.23051"
                           yFract="0.50124526"
                           z3="4.17786"
                           zFract="0.1880225"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01286"
                           xFract="0.0015237"
                           y3="2.11438"
                           yFract="0.25051896"
                           z3="4.21297"
                           zFract="0.18960261"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37395"
                           xFract="0.75520735"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="6.39892"
                           zFract="0.2879802"/>
                     <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="0.0088"
                           xFract="0.00104265"
                           y3="1.95373"
                           yFract="0.2314846"
                           z3="6.26243"
                           zFract="0.28183753"/>
                     <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="2.08518"
                           xFract="0.24705924"
                           y3="-0.04006"
                           yFract="-0.00474645"
                           z3="6.19713"
                           zFract="0.27889874"/>
                     <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="-0.05311"
                           xFract="-0.00629265"
                           y3="-0.01643"
                           yFract="-0.00194668"
                           z3="4.22775"
                           zFract="0.19026778"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0434"
                           xFract="0.00514218"
                           y3="-0.01186"
                           yFract="-0.00140521"
                           z3="8.4004"
                           zFract="0.37805581"/>
                     <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="2.15275"
                           xFract="0.25506517"
                           y3="2.13997"
                           yFract="0.25355095"
                           z3="4.17109"
                           zFract="0.18771782"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10109"
                           xFract="0.24894431"
                           y3="2.15145"
                           yFract="0.25491114"
                           z3="8.50325"
                           zFract="0.38268452"/>
                     <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="4.21132"
                           xFract="0.49897156"
                           y3="2.07227"
                           yFract="0.24552962"
                           z3="6.35472"
                           zFract="0.285991"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75046564"
                           y3="-0.04203"
                           yFract="-0.00497986"
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                           zFract="0.28500045"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50687678"
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                           yFract="0.00505569"
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                           zFract="0.18955581"/>
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                           xFract="0.49631398"
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                           yFract="0.0023827"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74617062"
                           y3="2.19123"
                           yFract="0.25962441"
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                           zFract="0.18989739"/>
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                           xFract="0.75130569"
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                           yFract="0.25446682"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00215166"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24699289"
                           y3="4.26089"
                           yFract="0.50484479"
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                           zFract="0.27876238"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.01284834"
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                           yFract="0.50189455"
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                           zFract="0.18739019"/>
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.5000"
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                           xFract="0.50314573"
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a35 a59" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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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                           x3="0.03606"
                           xFract="0.00427251"
                           y3="0.00407"
                           yFract="0.00048223"
                           z3="6.34119"
                           zFract="0.28538209"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00823"
                           xFract="0.00097512"
                           y3="6.3167"
                           yFract="0.74842417"
                           z3="8.46826"
                           zFract="0.38110981"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32416"
                           xFract="0.74930806"
                           y3="4.22228"
                           yFract="0.50027014"
                           z3="4.13353"
                           zFract="0.18602745"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09622"
                           xFract="0.2483673"
                           y3="6.34187"
                           yFract="0.7514064"
                           z3="6.34358"
                           zFract="0.28548965"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2016"
                           xFract="0.49781991"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="8.43805"
                           zFract="0.37975023"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22129"
                           xFract="0.50015284"
                           y3="2.1165"
                           yFract="0.25077014"
                           z3="4.25419"
                           zFract="0.1914577"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16692"
                           xFract="0.4937109"
                           y3="-0.01804"
                           yFract="-0.00213744"
                           z3="6.32009"
                           zFract="0.28443249"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18463"
                           xFract="0.49580924"
                           y3="6.30506"
                           yFract="0.74704502"
                           z3="8.45051"
                           zFract="0.38031098"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36609"
                           xFract="0.75427607"
                           y3="6.29425"
                           yFract="0.74576422"
                           z3="6.31677"
                           zFract="0.28428308"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01321"
                           xFract="0.00156517"
                           y3="4.21501"
                           yFract="0.49940877"
                           z3="6.37927"
                           zFract="0.28709586"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10536"
                           xFract="0.24945024"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="8.58857"
                           zFract="0.3865243"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33696"
                           xFract="0.75082464"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="8.60656"
                           zFract="0.38733393"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20326"
                           xFract="0.49801659"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="4.24072"
                           zFract="0.19085149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11827"
                           xFract="0.25097986"
                           y3="-0.00024"
                           yFract="-0.00002844"
                           z3="4.16588"
                           zFract="0.18748335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10143"
                           xFract="0.2489846"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="8.62349"
                           zFract="0.38809586"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01891"
                           xFract="0.00224052"
                           y3="6.31944"
                           yFract="0.74874882"
                           z3="4.24596"
                           zFract="0.19108731"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02486"
                           xFract="0.0029455"
                           y3="2.13242"
                           yFract="0.2526564"
                           z3="8.6299"
                           zFract="0.38838434"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06141"
                           xFract="0.24424289"
                           y3="2.11989"
                           yFract="0.2511718"
                           z3="6.38899"
                           zFract="0.2875333"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33228"
                           xFract="0.75027014"
                           y3="0.00104"
                           yFract="0.00012322"
                           z3="8.46451"
                           zFract="0.38094104"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32831"
                           xFract="0.74979976"
                           y3="-0.00089"
                           yFract="-0.00010545"
                           z3="4.22211"
                           zFract="0.19001395"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20022"
                           xFract="0.4976564"
                           y3="4.24392"
                           yFract="0.50283412"
                           z3="6.36913"
                           zFract="0.28663951"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09398"
                           xFract="0.2481019"
                           y3="4.23149"
                           yFract="0.50136137"
                           z3="4.17356"
                           zFract="0.18782898"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01586"
                           xFract="0.00187915"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="4.21944"
                           zFract="0.18989379"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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="0.02633"
                           xFract="0.00311967"
                           y3="-0.01295"
                           yFract="-0.00153436"
                           z3="6.35327"
                           zFract="0.28592574"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01042"
                           xFract="0.0012346"
                           y3="6.3136"
                           yFract="0.74805687"
                           z3="8.46729"
                           zFract="0.38106616"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3182"
                           xFract="0.7486019"
                           y3="4.22418"
                           yFract="0.50049526"
                           z3="4.12887"
                           zFract="0.18581773"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09598"
                           xFract="0.24833886"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="6.34868"
                           zFract="0.28571917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19998"
                           xFract="0.49762796"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="8.44054"
                           zFract="0.37986229"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22318"
                           xFract="0.50037678"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="4.25584"
                           zFract="0.19153195"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17309"
                           xFract="0.49444194"
                           y3="-0.01709"
                           yFract="-0.00202488"
                           z3="6.33055"
                           zFract="0.28490324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18572"
                           xFract="0.49593839"
                           y3="6.30691"
                           yFract="0.74726422"
                           z3="8.45187"
                           zFract="0.38037219"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36392"
                           xFract="0.75401896"
                           y3="6.29699"
                           yFract="0.74608886"
                           z3="6.3194"
                           zFract="0.28440144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01532"
                           xFract="0.00181517"
                           y3="4.21571"
                           yFract="0.49949171"
                           z3="6.38811"
                           zFract="0.2874937"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10472"
                           xFract="0.24937441"
                           y3="-0.00282"
                           yFract="-0.00033412"
                           z3="8.58762"
                           zFract="0.38648155"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33815"
                           xFract="0.75096564"
                           y3="4.21943"
                           yFract="0.49993246"
                           z3="8.61079"
                           zFract="0.3875243"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20487"
                           xFract="0.49820735"
                           y3="6.33721"
                           yFract="0.75085427"
                           z3="4.23698"
                           zFract="0.19068317"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11433"
                           xFract="0.25051303"
                           y3="-0.00362"
                           yFract="-0.00042891"
                           z3="4.1729"
                           zFract="0.18779928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09878"
                           xFract="0.24867062"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="8.61914"
                           zFract="0.38790009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01815"
                           xFract="0.00215047"
                           y3="6.32314"
                           yFract="0.7491872"
                           z3="4.24298"
                           zFract="0.1909532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02306"
                           xFract="0.00273223"
                           y3="2.1345"
                           yFract="0.25290284"
                           z3="8.62697"
                           zFract="0.38825248"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06867"
                           xFract="0.24510308"
                           y3="2.12505"
                           yFract="0.25178318"
                           z3="6.39963"
                           zFract="0.28801215"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33326"
                           xFract="0.75038626"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="8.45985"
                           zFract="0.38073132"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33188"
                           xFract="0.75022275"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="4.22915"
                           zFract="0.19033078"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19839"
                           xFract="0.49743957"
                           y3="4.23964"
                           yFract="0.50232701"
                           z3="6.37252"
                           zFract="0.28679208"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09531"
                           xFract="0.24825948"
                           y3="4.23556"
                           yFract="0.5018436"
                           z3="4.18425"
                           zFract="0.18831008"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01553"
                           xFract="0.00184005"
                           y3="2.11119"
                           yFract="0.250141"
                           z3="4.22862"
                           zFract="0.19030693"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37644"
                           xFract="0.75550237"
                           y3="2.14752"
                           yFract="0.2544455"
                           z3="6.41045"
                           zFract="0.2884991"/>
                     <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="0.00915"
                           xFract="0.00108412"
                           y3="1.92916"
                           yFract="0.22857346"
                           z3="6.25818"
                           zFract="0.28164626"/>
                     <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="2.09076"
                           xFract="0.24772038"
                           y3="-0.03198"
                           yFract="-0.0037891"
                           z3="6.1848"
                           zFract="0.27834383"/>
                     <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="-0.08395"
                           xFract="-0.00994668"
                           y3="-0.01581"
                           yFract="-0.00187322"
                           z3="4.22686"
                           zFract="0.19022772"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04572"
                           xFract="0.00541706"
                           y3="-0.00534"
                           yFract="-0.0006327"
                           z3="8.40449"
                           zFract="0.37823987"/>
                     <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="2.14927"
                           xFract="0.25465284"
                           y3="2.14204"
                           yFract="0.25379621"
                           z3="4.17103"
                           zFract="0.18771512"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09527"
                           xFract="0.24825474"
                           y3="2.15935"
                           yFract="0.25584716"
                           z3="8.51874"
                           zFract="0.38338164"/>
                     <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="4.21049"
                           xFract="0.49887322"
                           y3="2.08232"
                           yFract="0.24672038"
                           z3="6.36189"
                           zFract="0.28631368"/>
                     <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="6.33018"
                           xFract="0.75002133"
                           y3="-0.03745"
                           yFract="-0.0044372"
                           z3="6.34966"
                           zFract="0.28576328"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02204"
                           xFract="0.00261137"
                           y3="-0.01139"
                           yFract="-0.00134953"
                           z3="6.36332"
                           zFract="0.28637804"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01328"
                           xFract="0.00157346"
                           y3="6.30778"
                           yFract="0.7473673"
                           z3="8.47384"
                           zFract="0.38136094"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="4.22479"
                           yFract="0.50056754"
                           z3="4.1416"
                           zFract="0.18639064"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09531"
                           xFract="0.24825948"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="6.35673"
                           zFract="0.28608146"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19726"
                           xFract="0.49730569"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="8.4550"
                           zFract="0.38051305"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="2.12058"
                           yFract="0.25125355"
                           z3="4.25981"
                           zFract="0.19171062"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17716"
                           xFract="0.49492417"
                           y3="-0.01685"
                           yFract="-0.00199645"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18658"
                           xFract="0.49604028"
                           y3="6.30679"
                           yFract="0.74725"
                           z3="8.4600"
                           zFract="0.38073807"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36102"
                           xFract="0.75367536"
                           y3="6.29201"
                           yFract="0.74549882"
                           z3="6.32582"
                           zFract="0.28469037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01428"
                           xFract="0.00169194"
                           y3="4.2151"
                           yFract="0.49941943"
                           z3="6.39679"
                           zFract="0.28788434"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10312"
                           xFract="0.24918483"
                           y3="-0.00548"
                           yFract="-0.00064929"
                           z3="8.59689"
                           zFract="0.38689874"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33826"
                           xFract="0.75097867"
                           y3="4.21747"
                           yFract="0.49970024"
                           z3="8.63156"
                           zFract="0.38845905"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20614"
                           xFract="0.49835782"
                           y3="6.34063"
                           yFract="0.75125948"
                           z3="4.23537"
                           zFract="0.19061071"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10949"
                           xFract="0.24993957"
                           y3="-0.00544"
                           yFract="-0.00064455"
                           z3="4.17527"
                           zFract="0.18790594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09703"
                           xFract="0.24846327"
                           y3="4.22191"
                           yFract="0.5002263"
                           z3="8.62734"
                           zFract="0.38826913"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01718"
                           xFract="0.00203555"
                           y3="6.32394"
                           yFract="0.74928199"
                           z3="4.24131"
                           zFract="0.19087804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02146"
                           xFract="0.00254265"
                           y3="2.13886"
                           yFract="0.25341943"
                           z3="8.63232"
                           zFract="0.38849325"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07062"
                           xFract="0.24533412"
                           y3="2.12955"
                           yFract="0.25231635"
                           z3="6.41949"
                           zFract="0.28890594"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33526"
                           xFract="0.75062322"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="8.45615"
                           zFract="0.38056481"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3290"
                           xFract="0.74988152"
                           y3="0.00102"
                           yFract="0.00012085"
                           z3="4.23801"
                           zFract="0.19072952"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19702"
                           xFract="0.49727725"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="6.38132"
                           zFract="0.28718812"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09487"
                           xFract="0.24820735"
                           y3="4.23854"
                           yFract="0.50219668"
                           z3="4.18898"
                           zFract="0.18852295"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01902"
                           xFract="0.00225355"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="4.24249"
                           zFract="0.19093114"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37717"
                           xFract="0.75558886"
                           y3="2.15674"
                           yFract="0.25553791"
                           z3="6.42183"
                           zFract="0.28901125"/>
                     <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="0.00951"
                           xFract="0.00112678"
                           y3="1.90734"
                           yFract="0.22598815"
                           z3="6.26196"
                           zFract="0.28181638"/>
                     <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="2.09427"
                           xFract="0.24813626"
                           y3="-0.02733"
                           yFract="-0.00323815"
                           z3="6.17596"
                           zFract="0.27794599"/>
                     <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="-0.11581"
                           xFract="-0.01372156"
                           y3="-0.01749"
                           yFract="-0.00207227"
                           z3="4.22978"
                           zFract="0.19035914"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04672"
                           xFract="0.00553555"
                           y3="0.00004"
                           yFract="0.00000474"
                           z3="8.41262"
                           zFract="0.37860576"/>
                     <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="2.15076"
                           xFract="0.25482938"
                           y3="2.13516"
                           yFract="0.25298104"
                           z3="4.17044"
                           zFract="0.18768857"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09228"
                           xFract="0.24790047"
                           y3="2.1664"
                           yFract="0.25668246"
                           z3="8.53479"
                           zFract="0.38410396"/>
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                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49899408"
                           y3="2.09613"
                           yFract="0.24835664"
                           z3="6.37441"
                           zFract="0.28687714"/>
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                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74980213"
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                           yFract="-0.00432701"
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                           zFract="0.28665932"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49590047"
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                           yFract="0.2500"
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                           xFract="0.75313981"
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                           xFract="0.0000"
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                           xFract="0.00243483"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24066469"
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                           yFract="0.50392773"
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                           zFract="0.27890864"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.01075948"
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                           yFract="0.50015047"
                           z3="4.15061"
                           zFract="0.18679613"/>
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                           yFract="0.50143483"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.24816943"
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                           xFract="0.5000"
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                     <atom elementType="O"
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                           x3="4.24591"
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.02033"
                           xFract="0.00240877"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="6.36624"
                           zFract="0.28650945"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01369"
                           xFract="0.00162204"
                           y3="6.30447"
                           yFract="0.74697512"
                           z3="8.47672"
                           zFract="0.38149055"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32658"
                           xFract="0.74959479"
                           y3="4.22457"
                           yFract="0.50054147"
                           z3="4.15442"
                           zFract="0.1869676"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09554"
                           xFract="0.24828673"
                           y3="6.33272"
                           yFract="0.75032227"
                           z3="6.36089"
                           zFract="0.28626868"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19638"
                           xFract="0.49720142"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="8.46153"
                           zFract="0.38080693"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22248"
                           xFract="0.50029384"
                           y3="2.12078"
                           yFract="0.25127725"
                           z3="4.26075"
                           zFract="0.19175293"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17967"
                           xFract="0.49522156"
                           y3="-0.01697"
                           yFract="-0.00201066"
                           z3="6.35077"
                           zFract="0.28581323"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18792"
                           xFract="0.49619905"
                           y3="6.3067"
                           yFract="0.74723934"
                           z3="8.4634"
                           zFract="0.38089109"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35901"
                           xFract="0.7534372"
                           y3="6.29021"
                           yFract="0.74528555"
                           z3="6.32994"
                           zFract="0.28487579"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01281"
                           xFract="0.00151777"
                           y3="4.21474"
                           yFract="0.49937678"
                           z3="6.40086"
                           zFract="0.28806751"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="-0.00681"
                           yFract="-0.00080687"
                           z3="8.60076"
                           zFract="0.38707291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33846"
                           xFract="0.75100237"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="8.64049"
                           zFract="0.38886094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20692"
                           xFract="0.49845024"
                           y3="6.3427"
                           yFract="0.75150474"
                           z3="4.23491"
                           zFract="0.19059001"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="-0.00584"
                           yFract="-0.00069194"
                           z3="4.17646"
                           zFract="0.1879595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="4.22336"
                           yFract="0.5003981"
                           z3="8.63101"
                           zFract="0.38843429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01606"
                           xFract="0.00190284"
                           y3="6.32404"
                           yFract="0.74929384"
                           z3="4.24062"
                           zFract="0.19084698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02018"
                           xFract="0.002391"
                           y3="2.14105"
                           yFract="0.25367891"
                           z3="8.63395"
                           zFract="0.38856661"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07077"
                           xFract="0.2453519"
                           y3="2.13053"
                           yFract="0.25243246"
                           z3="6.4288"
                           zFract="0.28932493"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33596"
                           xFract="0.75070616"
                           y3="-0.00424"
                           yFract="-0.00050237"
                           z3="8.45542"
                           zFract="0.38053195"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32585"
                           xFract="0.74950829"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="4.24293"
                           zFract="0.19095095"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19661"
                           xFract="0.49722867"
                           y3="4.23611"
                           yFract="0.50190877"
                           z3="6.38564"
                           zFract="0.28738254"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09473"
                           xFract="0.24819076"
                           y3="4.23878"
                           yFract="0.50222512"
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                     <bond atomRefs2="a17 a36" order="S"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
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                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02875"
                           xFract="0.0034064"
                           y3="-0.02681"
                           yFract="-0.00317654"
                           z3="6.36544"
                           zFract="0.28647345"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00976"
                           xFract="0.0011564"
                           y3="6.30145"
                           yFract="0.7466173"
                           z3="8.48075"
                           zFract="0.38167192"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3341"
                           xFract="0.75048578"
                           y3="4.22613"
                           yFract="0.5007263"
                           z3="4.17246"
                           zFract="0.18777948"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09174"
                           xFract="0.24783649"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="6.36867"
                           zFract="0.28661881"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19907"
                           xFract="0.49752014"
                           y3="2.1102"
                           yFract="0.2500237"
                           z3="8.4754"
                           zFract="0.38143114"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21705"
                           xFract="0.49965047"
                           y3="2.12195"
                           yFract="0.25141588"
                           z3="4.26018"
                           zFract="0.19172727"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18005"
                           xFract="0.49526659"
                           y3="-0.01507"
                           yFract="-0.00178555"
                           z3="6.35615"
                           zFract="0.28605536"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19358"
                           xFract="0.49686967"
                           y3="6.30223"
                           yFract="0.74670972"
                           z3="8.4721"
                           zFract="0.38128263"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36222"
                           xFract="0.75381754"
                           y3="6.29142"
                           yFract="0.74542891"
                           z3="6.34644"
                           zFract="0.28561836"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00799"
                           xFract="0.00094668"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="6.40452"
                           zFract="0.28823222"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10307"
                           xFract="0.24917891"
                           y3="-0.0100"
                           yFract="-0.00118483"
                           z3="8.6088"
                           zFract="0.38743474"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33744"
                           xFract="0.75088152"
                           y3="4.21824"
                           yFract="0.49979147"
                           z3="8.6548"
                           zFract="0.38950495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20675"
                           xFract="0.49843009"
                           y3="6.34605"
                           yFract="0.75190166"
                           z3="4.23709"
                           zFract="0.19068812"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10405"
                           xFract="0.24929502"
                           y3="-0.00333"
                           yFract="-0.00039455"
                           z3="4.17381"
                           zFract="0.18784023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0995"
                           xFract="0.24875592"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="8.64185"
                           zFract="0.38892214"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0116"
                           xFract="0.00137441"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="4.24741"
                           zFract="0.19115257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01628"
                           xFract="0.00192891"
                           y3="2.14433"
                           yFract="0.25406754"
                           z3="8.64079"
                           zFract="0.38887444"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06886"
                           xFract="0.24512559"
                           y3="2.12425"
                           yFract="0.25168839"
                           z3="6.44449"
                           zFract="0.29003105"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33933"
                           xFract="0.75110545"
                           y3="-0.00642"
                           yFract="-0.00076066"
                           z3="8.47433"
                           zFract="0.38138299"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31155"
                           xFract="0.74781398"
                           y3="0.00602"
                           yFract="0.00071327"
                           z3="4.25186"
                           zFract="0.19135284"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19002"
                           xFract="0.49644787"
                           y3="4.23959"
                           yFract="0.50232109"
                           z3="6.3912"
                           zFract="0.28763276"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09739"
                           xFract="0.24850592"
                           y3="4.23351"
                           yFract="0.50160071"
                           z3="4.19195"
                           zFract="0.18865662"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02745"
                           xFract="0.00325237"
                           y3="2.09879"
                           yFract="0.2486718"
                           z3="4.23931"
                           zFract="0.19078803"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37761"
                           xFract="0.755641"
                           y3="2.16122"
                           yFract="0.25606872"
                           z3="6.43961"
                           zFract="0.28981143"/>
                     <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="0.0062"
                           xFract="0.0007346"
                           y3="1.90644"
                           yFract="0.22588152"
                           z3="6.2882"
                           zFract="0.2829973"/>
                     <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="2.09069"
                           xFract="0.24771209"
                           y3="-0.02573"
                           yFract="-0.00304858"
                           z3="6.18694"
                           zFract="0.27844014"/>
                     <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="-0.14374"
                           xFract="-0.01703081"
                           y3="-0.02057"
                           yFract="-0.0024372"
                           z3="4.24675"
                           zFract="0.19112286"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04721"
                           xFract="0.0055936"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="8.42922"
                           zFract="0.37935284"/>
                     <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="2.15826"
                           xFract="0.25571801"
                           y3="2.10518"
                           yFract="0.24942891"
                           z3="4.17739"
                           zFract="0.18800135"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09106"
                           xFract="0.24775592"
                           y3="2.1704"
                           yFract="0.2571564"
                           z3="8.55603"
                           zFract="0.38505986"/>
                     <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="4.21802"
                           xFract="0.4997654"
                           y3="2.10967"
                           yFract="0.2499609"
                           z3="6.39565"
                           zFract="0.28783303"/>
                     <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="6.32468"
                           xFract="0.74936967"
                           y3="-0.04132"
                           yFract="-0.00489573"
                           z3="6.39334"
                           zFract="0.28772907"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02652"
                           xFract="0.00314218"
                           y3="-0.0097"
                           yFract="-0.00114929"
                           z3="6.36984"
                           zFract="0.28667147"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00931"
                           xFract="0.00110308"
                           y3="6.3028"
                           yFract="0.74677725"
                           z3="8.48543"
                           zFract="0.38188254"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32969"
                           xFract="0.74996327"
                           y3="4.2283"
                           yFract="0.50098341"
                           z3="4.17171"
                           zFract="0.18774572"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="6.34052"
                           yFract="0.75124645"
                           z3="6.37109"
                           zFract="0.28672772"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20128"
                           xFract="0.49778199"
                           y3="2.11002"
                           yFract="0.25000237"
                           z3="8.47962"
                           zFract="0.38162106"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21817"
                           xFract="0.49978318"
                           y3="2.12533"
                           yFract="0.25181635"
                           z3="4.2642"
                           zFract="0.19190819"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17803"
                           xFract="0.49502725"
                           y3="-0.01433"
                           yFract="-0.00169787"
                           z3="6.35775"
                           zFract="0.28612736"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19399"
                           xFract="0.49691825"
                           y3="6.30032"
                           yFract="0.74648341"
                           z3="8.47598"
                           zFract="0.38145725"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36315"
                           xFract="0.75392773"
                           y3="6.29289"
                           yFract="0.74560308"
                           z3="6.35328"
                           zFract="0.28592619"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01051"
                           xFract="0.00124526"
                           y3="4.21657"
                           yFract="0.4995936"
                           z3="6.40364"
                           zFract="0.28819262"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10308"
                           xFract="0.24918009"
                           y3="-0.00982"
                           yFract="-0.00116351"
                           z3="8.61243"
                           zFract="0.38759811"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33627"
                           xFract="0.75074289"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="8.65695"
                           zFract="0.38960171"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20536"
                           xFract="0.4982654"
                           y3="6.34471"
                           yFract="0.75174289"
                           z3="4.24134"
                           zFract="0.19087939"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10449"
                           xFract="0.24934716"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="4.17572"
                           zFract="0.18792619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10031"
                           xFract="0.2488519"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="8.64643"
                           zFract="0.38912826"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01158"
                           xFract="0.00137204"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="4.25106"
                           zFract="0.19131683"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01622"
                           xFract="0.0019218"
                           y3="2.14324"
                           yFract="0.25393839"
                           z3="8.64466"
                           zFract="0.3890486"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06655"
                           xFract="0.2448519"
                           y3="2.11991"
                           yFract="0.25117417"
                           z3="6.44872"
                           zFract="0.29022142"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34125"
                           xFract="0.75133294"
                           y3="-0.00428"
                           yFract="-0.00050711"
                           z3="8.48653"
                           zFract="0.38193204"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31695"
                           xFract="0.74845379"
                           y3="0.00725"
                           yFract="0.000859"
                           z3="4.25486"
                           zFract="0.19148785"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1847"
                           xFract="0.49581754"
                           y3="4.23969"
                           yFract="0.50233294"
                           z3="6.39172"
                           zFract="0.28765617"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09994"
                           xFract="0.24880806"
                           y3="4.23281"
                           yFract="0.50151777"
                           z3="4.2017"
                           zFract="0.18909541"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02724"
                           xFract="0.00322749"
                           y3="2.09803"
                           yFract="0.24858175"
                           z3="4.24275"
                           zFract="0.19094284"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37791"
                           xFract="0.75567654"
                           y3="2.15517"
                           yFract="0.2553519"
                           z3="6.44627"
                           zFract="0.29011116"/>
                     <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="0.00619"
                           xFract="0.00073341"
                           y3="1.90672"
                           yFract="0.22591469"
                           z3="6.28761"
                           zFract="0.28297075"/>
                     <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="2.09079"
                           xFract="0.24772393"
                           y3="-0.02586"
                           yFract="-0.00306398"
                           z3="6.19521"
                           zFract="0.27881233"/>
                     <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="-0.14803"
                           xFract="-0.0175391"
                           y3="-0.01952"
                           yFract="-0.0023128"
                           z3="4.25323"
                           zFract="0.19141449"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04749"
                           xFract="0.00562678"
                           y3="-0.00134"
                           yFract="-0.00015877"
                           z3="8.43128"
                           zFract="0.37944554"/>
                     <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="2.15603"
                           xFract="0.25545379"
                           y3="2.09555"
                           yFract="0.24828791"
                           z3="4.17985"
                           zFract="0.18811206"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="2.16731"
                           yFract="0.25679028"
                           z3="8.55924"
                           zFract="0.38520432"/>
                     <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="4.21835"
                           xFract="0.4998045"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="6.39909"
                           zFract="0.28798785"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74936256"
                           y3="-0.04539"
                           yFract="-0.00537796"
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                           zFract="0.28773897"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51400829"
                           y3="0.05955"
                           yFract="0.00705569"
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                           xFract="0.49592891"
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                           yFract="0.00216588"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.27015521"
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                           xFract="0.7528282"
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                           yFract="0.25689336"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.23698341"
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                           yFract="0.50328436"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00481872"
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                           yFract="0.49976896"
                           z3="4.1460"
                           zFract="0.18658866"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.02644"
                           xFract="0.0031327"
                           y3="-0.00799"
                           yFract="-0.00094668"
                           z3="6.3704"
                           zFract="0.28669667"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00915"
                           xFract="0.00108412"
                           y3="6.30291"
                           yFract="0.74679028"
                           z3="8.48615"
                           zFract="0.38191494"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32929"
                           xFract="0.74991588"
                           y3="4.22863"
                           yFract="0.50102251"
                           z3="4.17206"
                           zFract="0.18776148"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="6.3406"
                           yFract="0.75125592"
                           z3="6.3716"
                           zFract="0.28675068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20163"
                           xFract="0.49782346"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.48052"
                           zFract="0.38166157"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21819"
                           xFract="0.49978555"
                           y3="2.12581"
                           yFract="0.25187322"
                           z3="4.26472"
                           zFract="0.19193159"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17777"
                           xFract="0.49499645"
                           y3="-0.01418"
                           yFract="-0.00168009"
                           z3="6.3581"
                           zFract="0.28614311"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19418"
                           xFract="0.49694076"
                           y3="6.29996"
                           yFract="0.74644076"
                           z3="8.47671"
                           zFract="0.3814901"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36336"
                           xFract="0.75395261"
                           y3="6.29311"
                           yFract="0.74562915"
                           z3="6.35458"
                           zFract="0.2859847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01073"
                           xFract="0.00127133"
                           y3="4.21651"
                           yFract="0.49958649"
                           z3="6.40362"
                           zFract="0.28819172"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10308"
                           xFract="0.24918009"
                           y3="-0.00988"
                           yFract="-0.00117062"
                           z3="8.61311"
                           zFract="0.38762871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3361"
                           xFract="0.75072275"
                           y3="4.2169"
                           yFract="0.4996327"
                           z3="8.65759"
                           zFract="0.38963051"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20517"
                           xFract="0.49824289"
                           y3="6.34462"
                           yFract="0.75173223"
                           z3="4.24195"
                           zFract="0.19090684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10447"
                           xFract="0.24934479"
                           y3="-0.00306"
                           yFract="-0.00036256"
                           z3="4.17591"
                           zFract="0.18793474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10049"
                           xFract="0.24887322"
                           y3="4.22408"
                           yFract="0.50048341"
                           z3="8.6473"
                           zFract="0.38916742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01146"
                           xFract="0.00135782"
                           y3="6.31933"
                           yFract="0.74873578"
                           z3="4.25171"
                           zFract="0.19134608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01612"
                           xFract="0.00190995"
                           y3="2.14317"
                           yFract="0.25393009"
                           z3="8.64534"
                           zFract="0.38907921"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0662"
                           xFract="0.24481043"
                           y3="2.11919"
                           yFract="0.25108886"
                           z3="6.44967"
                           zFract="0.29026418"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34159"
                           xFract="0.75137322"
                           y3="-0.00405"
                           yFract="-0.00047986"
                           z3="8.4886"
                           zFract="0.3820252"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31731"
                           xFract="0.74849645"
                           y3="0.0075"
                           yFract="0.00088863"
                           z3="4.25548"
                           zFract="0.19151575"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18383"
                           xFract="0.49571445"
                           y3="4.23979"
                           yFract="0.50234479"
                           z3="6.39193"
                           zFract="0.28766562"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10034"
                           xFract="0.24885545"
                           y3="4.23259"
                           yFract="0.50149171"
                           z3="4.20306"
                           zFract="0.18915662"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02738"
                           xFract="0.00324408"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="4.24301"
                           zFract="0.19095455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37795"
                           xFract="0.75568128"
                           y3="2.15438"
                           yFract="0.25525829"
                           z3="6.44747"
                           zFract="0.29016517"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a16 a71" order="S"/>
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                     <bond atomRefs2="a16 a19" order="S"/>
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                     <bond atomRefs2="a16 a63" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a19 a79" order="S"/>
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                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.02063"
                           xFract="0.00244431"
                           y3="-0.0163"
                           yFract="-0.00193128"
                           z3="6.38053"
                           zFract="0.28715257"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01013"
                           xFract="0.00120024"
                           y3="6.30495"
                           yFract="0.74703199"
                           z3="8.49257"
                           zFract="0.38220387"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32895"
                           xFract="0.74987559"
                           y3="4.2312"
                           yFract="0.50132701"
                           z3="4.17973"
                           zFract="0.18810666"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09209"
                           xFract="0.24787796"
                           y3="6.33899"
                           yFract="0.75106517"
                           z3="6.37534"
                           zFract="0.28691899"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20213"
                           xFract="0.4978827"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="8.48488"
                           zFract="0.38185779"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22149"
                           xFract="0.50017654"
                           y3="2.1274"
                           yFract="0.25206161"
                           z3="4.27245"
                           zFract="0.19227948"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17681"
                           xFract="0.4948827"
                           y3="-0.01447"
                           yFract="-0.00171445"
                           z3="6.36209"
                           zFract="0.28632268"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19332"
                           xFract="0.49683886"
                           y3="6.30044"
                           yFract="0.74649763"
                           z3="8.48173"
                           zFract="0.38171602"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36366"
                           xFract="0.75398815"
                           y3="6.29431"
                           yFract="0.74577133"
                           z3="6.36154"
                           zFract="0.28629793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01299"
                           xFract="0.0015391"
                           y3="4.21579"
                           yFract="0.49950118"
                           z3="6.40241"
                           zFract="0.28813726"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10437"
                           xFract="0.24933294"
                           y3="-0.00946"
                           yFract="-0.00112085"
                           z3="8.61779"
                           zFract="0.38783933"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33517"
                           xFract="0.75061256"
                           y3="4.2164"
                           yFract="0.49957346"
                           z3="8.65937"
                           zFract="0.38971062"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20434"
                           xFract="0.49814455"
                           y3="6.34444"
                           yFract="0.7517109"
                           z3="4.24809"
                           zFract="0.19118317"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1056"
                           xFract="0.24947867"
                           y3="-0.00519"
                           yFract="-0.00061493"
                           z3="4.18288"
                           zFract="0.18824842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09929"
                           xFract="0.24873104"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="8.6533"
                           zFract="0.38943744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01263"
                           xFract="0.00149645"
                           y3="6.31845"
                           yFract="0.74863152"
                           z3="4.2561"
                           zFract="0.19154365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01751"
                           xFract="0.00207464"
                           y3="2.14204"
                           yFract="0.25379621"
                           z3="8.65303"
                           zFract="0.38942529"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06746"
                           xFract="0.24495972"
                           y3="2.11521"
                           yFract="0.2506173"
                           z3="6.45476"
                           zFract="0.29049325"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34159"
                           xFract="0.75137322"
                           y3="-0.00262"
                           yFract="-0.00031043"
                           z3="8.50013"
                           zFract="0.3825441"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3160"
                           xFract="0.74834123"
                           y3="0.00791"
                           yFract="0.0009372"
                           z3="4.25873"
                           zFract="0.19166202"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18032"
                           xFract="0.49529858"
                           y3="4.23863"
                           yFract="0.50220735"
                           z3="6.39569"
                           zFract="0.28783483"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10298"
                           xFract="0.24916825"
                           y3="4.23292"
                           yFract="0.50153081"
                           z3="4.20829"
                           zFract="0.18939199"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0251"
                           xFract="0.00297393"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="4.24804"
                           zFract="0.19118092"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37493"
                           xFract="0.75532346"
                           y3="2.14982"
                           yFract="0.25471801"
                           z3="6.4553"
                           zFract="0.29051755"/>
                     <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="0.00577"
                           xFract="0.00068365"
                           y3="1.91627"
                           yFract="0.22704621"
                           z3="6.28529"
                           zFract="0.28286634"/>
                     <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="2.09043"
                           xFract="0.24768128"
                           y3="-0.02546"
                           yFract="-0.00301659"
                           z3="6.20468"
                           zFract="0.27923852"/>
                     <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="-0.15034"
                           xFract="-0.0178128"
                           y3="-0.0184"
                           yFract="-0.00218009"
                           z3="4.26083"
                           zFract="0.19175653"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04731"
                           xFract="0.00560545"
                           y3="-0.00478"
                           yFract="-0.00056635"
                           z3="8.43383"
                           zFract="0.37956031"/>
                     <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="2.15177"
                           xFract="0.25494905"
                           y3="2.08641"
                           yFract="0.24720498"
                           z3="4.18204"
                           zFract="0.18821062"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09363"
                           xFract="0.24806043"
                           y3="2.16202"
                           yFract="0.25616351"
                           z3="8.5627"
                           zFract="0.38536004"/>
                     <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="4.21739"
                           xFract="0.49969076"
                           y3="2.10254"
                           yFract="0.24911611"
                           z3="6.40352"
                           zFract="0.28818722"/>
                     <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="6.32561"
                           xFract="0.74947986"
                           y3="-0.04638"
                           yFract="-0.00549526"
                           z3="6.39635"
                           zFract="0.28786454"/>
                     <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="4.34093"
                           xFract="0.5143282"
                           y3="0.05908"
                           yFract="0.0070"
                           z3="4.24595"
                           zFract="0.19108686"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.18673"
                           xFract="0.49605806"
                           y3="0.01787"
                           yFract="0.0021173"
                           z3="8.50653"
                           zFract="0.38283213"/>
                     <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="6.30139"
                           xFract="0.74661019"
                           y3="2.28201"
                           yFract="0.27038033"
                           z3="4.23813"
                           zFract="0.19073492"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34914"
                           xFract="0.75226777"
                           y3="2.16119"
                           yFract="0.25606517"
                           z3="8.56832"
                           zFract="0.38561296"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.75111611"
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                           yFract="0.25193602"
                           z3="4.27576"
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                           zFract="0.2864766"/>
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                           yFract="0.0000"
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                           y3="4.2200"
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                           y3="6.30279"
                           yFract="0.74677607"
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                           xFract="0.2500"
                           y3="2.1100"
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                           xFract="0.7537737"
                           y3="6.2947"
                           yFract="0.74581754"
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                           zFract="0.286455"/>
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                           y3="4.21418"
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                           yFract="0.75177844"
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.01758"
                           xFract="0.00208294"
                           y3="-0.00774"
                           yFract="-0.00091706"
                           z3="6.38218"
                           zFract="0.28722682"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01075"
                           xFract="0.0012737"
                           y3="6.3049"
                           yFract="0.74702607"
                           z3="8.49886"
                           zFract="0.38248695"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32976"
                           xFract="0.74997156"
                           y3="4.23023"
                           yFract="0.50121209"
                           z3="4.18222"
                           zFract="0.18821872"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0927"
                           xFract="0.24795024"
                           y3="6.33949"
                           yFract="0.75112441"
                           z3="6.37879"
                           zFract="0.28707426"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20084"
                           xFract="0.49772986"
                           y3="2.1073"
                           yFract="0.24968009"
                           z3="8.48842"
                           zFract="0.3820171"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22205"
                           xFract="0.50024289"
                           y3="2.12617"
                           yFract="0.25191588"
                           z3="4.2763"
                           zFract="0.19245275"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17745"
                           xFract="0.49495853"
                           y3="-0.01654"
                           yFract="-0.00195972"
                           z3="6.36606"
                           zFract="0.28650135"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19207"
                           xFract="0.49669076"
                           y3="6.30317"
                           yFract="0.74682109"
                           z3="8.48635"
                           zFract="0.38192394"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36156"
                           xFract="0.75373934"
                           y3="6.29476"
                           yFract="0.74582464"
                           z3="6.3656"
                           zFract="0.28648065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01341"
                           xFract="0.00158886"
                           y3="4.21392"
                           yFract="0.49927962"
                           z3="6.40236"
                           zFract="0.28813501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="-0.00899"
                           yFract="-0.00106517"
                           z3="8.62125"
                           zFract="0.38799505"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33537"
                           xFract="0.75063626"
                           y3="4.21732"
                           yFract="0.49968246"
                           z3="8.66105"
                           zFract="0.38978623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2046"
                           xFract="0.49817536"
                           y3="6.3451"
                           yFract="0.7517891"
                           z3="4.25144"
                           zFract="0.19133393"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1058"
                           xFract="0.24950237"
                           y3="-0.00539"
                           yFract="-0.00063863"
                           z3="4.18837"
                           zFract="0.1884955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09735"
                           xFract="0.24850118"
                           y3="4.22194"
                           yFract="0.50022986"
                           z3="8.65762"
                           zFract="0.38963186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01304"
                           xFract="0.00154502"
                           y3="6.32019"
                           yFract="0.74883768"
                           z3="4.25715"
                           zFract="0.19159091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01881"
                           xFract="0.00222867"
                           y3="2.14102"
                           yFract="0.25367536"
                           z3="8.65892"
                           zFract="0.38969037"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06669"
                           xFract="0.24486848"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="6.45626"
                           zFract="0.29056076"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3389"
                           xFract="0.7510545"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="8.50628"
                           zFract="0.38282088"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3166"
                           xFract="0.74841232"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="4.25936"
                           zFract="0.19169037"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18006"
                           xFract="0.49526777"
                           y3="4.23964"
                           yFract="0.50232701"
                           z3="6.40074"
                           zFract="0.28806211"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10495"
                           xFract="0.24940166"
                           y3="4.23267"
                           yFract="0.50150118"
                           z3="4.20491"
                           zFract="0.18923987"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02259"
                           xFract="0.00267654"
                           y3="2.10185"
                           yFract="0.24903436"
                           z3="4.25063"
                           zFract="0.19129748"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37449"
                           xFract="0.75527133"
                           y3="2.14779"
                           yFract="0.25447749"
                           z3="6.45998"
                           zFract="0.29072817"/>
                     <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="0.00395"
                           xFract="0.00046801"
                           y3="1.91656"
                           yFract="0.22708057"
                           z3="6.28923"
                           zFract="0.28304365"/>
                     <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="2.08991"
                           xFract="0.24761967"
                           y3="-0.02697"
                           yFract="-0.0031955"
                           z3="6.21182"
                           zFract="0.27955986"/>
                     <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="-0.14959"
                           xFract="-0.01772393"
                           y3="-0.02034"
                           yFract="-0.00240995"
                           z3="4.26421"
                           zFract="0.19190864"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04698"
                           xFract="0.00556635"
                           y3="-0.00657"
                           yFract="-0.00077844"
                           z3="8.43807"
                           zFract="0.37975113"/>
                     <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="2.15073"
                           xFract="0.25482583"
                           y3="2.08268"
                           yFract="0.24676303"
                           z3="4.1832"
                           zFract="0.18826283"/>
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                           xFract="0.24820024"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a74" 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.01796"
                           xFract="0.00212796"
                           y3="-0.01187"
                           yFract="-0.0014064"
                           z3="6.38333"
                           zFract="0.28727858"/>
                     <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"
                           id="a3"
                           x3="0.01046"
                           xFract="0.00123934"
                           y3="6.30584"
                           yFract="0.74713744"
                           z3="8.50115"
                           zFract="0.38259001"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="4.23126"
                           yFract="0.50133412"
                           z3="4.17953"
                           zFract="0.18809766"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09152"
                           xFract="0.24781043"
                           y3="6.34053"
                           yFract="0.75124763"
                           z3="6.38193"
                           zFract="0.28721557"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19966"
                           xFract="0.49759005"
                           y3="2.10676"
                           yFract="0.24961611"
                           z3="8.49096"
                           zFract="0.38213141"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22069"
                           xFract="0.50008175"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="4.2771"
                           zFract="0.19248875"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1789"
                           xFract="0.49513033"
                           y3="-0.01716"
                           yFract="-0.00203318"
                           z3="6.36874"
                           zFract="0.28662196"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19122"
                           xFract="0.49659005"
                           y3="6.30527"
                           yFract="0.74706991"
                           z3="8.49129"
                           zFract="0.38214626"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36141"
                           xFract="0.75372156"
                           y3="6.29565"
                           yFract="0.74593009"
                           z3="6.36794"
                           zFract="0.28658596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01368"
                           xFract="0.00162085"
                           y3="4.21375"
                           yFract="0.49925948"
                           z3="6.40384"
                           zFract="0.28820162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10626"
                           xFract="0.24955687"
                           y3="-0.0090"
                           yFract="-0.00106635"
                           z3="8.62423"
                           zFract="0.38812916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33576"
                           xFract="0.75068246"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="8.66357"
                           zFract="0.38989964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20511"
                           xFract="0.49823578"
                           y3="6.34538"
                           yFract="0.75182227"
                           z3="4.25164"
                           zFract="0.19134293"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="-0.00462"
                           yFract="-0.00054739"
                           z3="4.19038"
                           zFract="0.18858596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0967"
                           xFract="0.24842417"
                           y3="4.2219"
                           yFract="0.50022512"
                           z3="8.65975"
                           zFract="0.38972772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01248"
                           xFract="0.00147867"
                           y3="6.32252"
                           yFract="0.74911374"
                           z3="4.25772"
                           zFract="0.19161656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01888"
                           xFract="0.00223697"
                           y3="2.13973"
                           yFract="0.25352251"
                           z3="8.66376"
                           zFract="0.38990819"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06641"
                           xFract="0.24483531"
                           y3="2.11132"
                           yFract="0.2501564"
                           z3="6.45668"
                           zFract="0.29057966"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33691"
                           xFract="0.75081872"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="8.51003"
                           zFract="0.38298965"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31904"
                           xFract="0.74870142"
                           y3="0.00566"
                           yFract="0.00067062"
                           z3="4.25921"
                           zFract="0.19168362"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18057"
                           xFract="0.4953282"
                           y3="4.24025"
                           yFract="0.50239929"
                           z3="6.40444"
                           zFract="0.28822862"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10557"
                           xFract="0.24947512"
                           y3="4.23242"
                           yFract="0.50147156"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02098"
                           xFract="0.00248578"
                           y3="2.10237"
                           yFract="0.24909597"
                           z3="4.25044"
                           zFract="0.19128893"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37305"
                           xFract="0.75510071"
                           y3="2.14766"
                           yFract="0.25446209"
                           z3="6.46363"
                           zFract="0.29089244"/>
                     <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="0.00233"
                           xFract="0.00027607"
                           y3="1.91863"
                           yFract="0.22732583"
                           z3="6.29466"
                           zFract="0.28328803"/>
                     <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="2.08932"
                           xFract="0.24754976"
                           y3="-0.02821"
                           yFract="-0.00334242"
                           z3="6.21668"
                           zFract="0.27977858"/>
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                           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="-0.14832"
                           xFract="-0.01757346"
                           y3="-0.02105"
                           yFract="-0.00249408"
                           z3="4.26592"
                           zFract="0.1919856"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
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                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0181"
                           xFract="0.00214455"
                           y3="-0.00934"
                           yFract="-0.00110664"
                           z3="6.38806"
                           zFract="0.28749145"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="6.30734"
                           yFract="0.74731517"
                           z3="8.50321"
                           zFract="0.38268272"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32631"
                           xFract="0.7495628"
                           y3="4.23113"
                           yFract="0.50131872"
                           z3="4.1793"
                           zFract="0.18808731"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09089"
                           xFract="0.24773578"
                           y3="6.3403"
                           yFract="0.75122038"
                           z3="6.3847"
                           zFract="0.28734023"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19883"
                           xFract="0.49749171"
                           y3="2.10687"
                           yFract="0.24962915"
                           z3="8.49381"
                           zFract="0.38225968"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22006"
                           xFract="0.50000711"
                           y3="2.12311"
                           yFract="0.25155332"
                           z3="4.27712"
                           zFract="0.19248965"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18022"
                           xFract="0.49528673"
                           y3="-0.01714"
                           yFract="-0.00203081"
                           z3="6.37122"
                           zFract="0.28673357"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19065"
                           xFract="0.49652251"
                           y3="6.3059"
                           yFract="0.74714455"
                           z3="8.49631"
                           zFract="0.38237219"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36123"
                           xFract="0.75370024"
                           y3="6.29576"
                           yFract="0.74594313"
                           z3="6.37067"
                           zFract="0.28670882"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01288"
                           xFract="0.00152607"
                           y3="4.21383"
                           yFract="0.49926896"
                           z3="6.40626"
                           zFract="0.28831053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10487"
                           xFract="0.24939218"
                           y3="-0.00907"
                           yFract="-0.00107464"
                           z3="8.62791"
                           zFract="0.38829478"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33602"
                           xFract="0.75071327"
                           y3="4.21789"
                           yFract="0.49975"
                           z3="8.66715"
                           zFract="0.39006076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20524"
                           xFract="0.49825118"
                           y3="6.34517"
                           yFract="0.75179739"
                           z3="4.25147"
                           zFract="0.19133528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1063"
                           xFract="0.24956161"
                           y3="-0.00445"
                           yFract="-0.00052725"
                           z3="4.19152"
                           zFract="0.18863726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09661"
                           xFract="0.24841351"
                           y3="4.22133"
                           yFract="0.50015758"
                           z3="8.66101"
                           zFract="0.38978443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01224"
                           xFract="0.00145024"
                           y3="6.32365"
                           yFract="0.74924763"
                           z3="4.25836"
                           zFract="0.19164536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01802"
                           xFract="0.00213507"
                           y3="2.13806"
                           yFract="0.25332464"
                           z3="8.66781"
                           zFract="0.39009046"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06549"
                           xFract="0.2447263"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="6.45792"
                           zFract="0.29063546"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33624"
                           xFract="0.75073934"
                           y3="-0.00524"
                           yFract="-0.00062085"
                           z3="8.5140"
                           zFract="0.38316832"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31985"
                           xFract="0.74879739"
                           y3="0.00466"
                           yFract="0.00055213"
                           z3="4.25974"
                           zFract="0.19170747"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18175"
                           xFract="0.49546801"
                           y3="4.24035"
                           yFract="0.50241114"
                           z3="6.40719"
                           zFract="0.28835239"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10515"
                           xFract="0.24942536"
                           y3="4.23294"
                           yFract="0.50153318"
                           z3="4.20905"
                           zFract="0.18942619"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01922"
                           xFract="0.00227725"
                           y3="2.10251"
                           yFract="0.24911256"
                           z3="4.25249"
                           zFract="0.19138119"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3715"
                           xFract="0.75491706"
                           y3="2.14857"
                           yFract="0.25456991"
                           z3="6.46699"
                           zFract="0.29104365"/>
                     <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="0.00245"
                           xFract="0.00029028"
                           y3="1.9176"
                           yFract="0.22720379"
                           z3="6.29747"
                           zFract="0.28341449"/>
                     <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="2.08867"
                           xFract="0.24747275"
                           y3="-0.02886"
                           yFract="-0.00341943"
                           z3="6.21927"
                           zFract="0.27989514"/>
                     <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="-0.14579"
                           xFract="-0.0172737"
                           y3="-0.02041"
                           yFract="-0.00241825"
                           z3="4.26703"
                           zFract="0.19203555"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04839"
                           xFract="0.00573341"
                           y3="-0.0055"
                           yFract="-0.00065166"
                           z3="8.44692"
                           zFract="0.38014941"/>
                     <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="2.15067"
                           xFract="0.25481872"
                           y3="2.08214"
                           yFract="0.24669905"
                           z3="4.1868"
                           zFract="0.18842484"/>
                     <atom elementType="O"
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                           x3="2.09469"
                           xFract="0.24818602"
                           y3="2.15138"
                           yFract="0.25490284"
                           z3="8.5720"
                           zFract="0.38577858"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49927844"
                           y3="2.09829"
                           yFract="0.24861256"
                           z3="6.40968"
                           zFract="0.28846445"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74945142"
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                           yFract="-0.00469194"
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                           zFract="0.2885387"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51465758"
                           y3="0.05479"
                           yFract="0.00649171"
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                           xFract="0.49570972"
                           y3="0.01566"
                           yFract="0.00185545"
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                           zFract="0.38361611"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.74634597"
                           y3="2.27403"
                           yFract="0.26943483"
                           z3="4.23476"
                           zFract="0.19058326"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34725"
                           xFract="0.75204384"
                           y3="2.15595"
                           yFract="0.25544431"
                           z3="8.58178"
                           zFract="0.38621872"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01652"
                           xFract="0.00195735"
                           y3="6.50584"
                           yFract="0.77083412"
                           z3="6.43794"
                           zFract="0.28973627"/>
                     <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="2.01188"
                           xFract="0.23837441"
                           y3="4.24747"
                           yFract="0.50325474"
                           z3="6.23568"
                           zFract="0.28063366"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.0243"
                           xFract="-0.00287915"
                           y3="4.22359"
                           yFract="0.50042536"
                           z3="4.14864"
                           zFract="0.18670747"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.04715"
                           xFract="0.00558649"
                           y3="4.23651"
                           yFract="0.50195616"
                           z3="8.51198"
                           zFract="0.38307741"/>
                     <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="2.09435"
                           xFract="0.24814573"
                           y3="6.3729"
                           yFract="0.75508294"
                           z3="4.22499"
                           zFract="0.19014356"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.06733"
                           xFract="0.24494431"
                           y3="6.28465"
                           yFract="0.74462678"
                           z3="8.50779"
                           zFract="0.38288884"/>
                     <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="4.24308"
                           xFract="0.5027346"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="6.45798"
                           zFract="0.29063816"/>
                     <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="6.43864"
                           xFract="0.76287204"
                           y3="4.24013"
                           yFract="0.50238507"
                           z3="6.14762"
                           zFract="0.27667057"/>
                     <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="4.2335"
                           xFract="0.50159953"
                           y3="4.20135"
                           yFract="0.49779028"
                           z3="4.22788"
                           zFract="0.19027363"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.15915"
                           xFract="0.49279028"
                           y3="4.17949"
                           yFract="0.49520024"
                           z3="8.55017"
                           zFract="0.38479613"/>
                     <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="6.34728"
                           xFract="0.75204739"
                           y3="6.19175"
                           yFract="0.73361967"
                           z3="4.22867"
                           zFract="0.19030918"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.36332"
                           xFract="0.75394787"
                           y3="6.26728"
                           yFract="0.74256872"
                           z3="8.52364"
                           zFract="0.38360216"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a47" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a44" order="S"/>
                     <bond atomRefs2="a2 a51" order="S"/>
                     <bond atomRefs2="a2 a55" order="S"/>
                     <bond atomRefs2="a2 a58" order="S"/>
                     <bond atomRefs2="a2 a75" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a67" order="S"/>
                     <bond atomRefs2="a3 a62" order="S"/>
                     <bond atomRefs2="a3 a70" order="S"/>
                     <bond atomRefs2="a4 a71" order="S"/>
                     <bond atomRefs2="a4 a75" order="S"/>
                     <bond atomRefs2="a4 a78" order="S"/>
                     <bond atomRefs2="a4 a68" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a66" order="S"/>
                     <bond atomRefs2="a5 a65" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a76" order="S"/>
                     <bond atomRefs2="a6 a73" order="S"/>
                     <bond atomRefs2="a6 a74" order="S"/>
                     <bond atomRefs2="a6 a79" order="S"/>
                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a7 a69" order="S"/>
                     <bond atomRefs2="a7 a70" order="S"/>
                     <bond atomRefs2="a7 a62" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a45" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a9 a52" order="S"/>
                     <bond atomRefs2="a9 a57" order="S"/>
                     <bond atomRefs2="a9 a60" order="S"/>
                     <bond atomRefs2="a9 a50" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a45" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a59" order="S"/>
                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a56" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a76" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a49" order="S"/>
                     <bond atomRefs2="a12 a52" order="S"/>
                     <bond atomRefs2="a12 a57" order="S"/>
                     <bond atomRefs2="a12 a54" order="S"/>
                     <bond atomRefs2="a12 a56" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a13 a61" order="S"/>
                     <bond atomRefs2="a13 a68" order="S"/>
                     <bond atomRefs2="a13 a63" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a71" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a75" order="S"/>
                     <bond atomRefs2="a15 a56" order="S"/>
                     <bond atomRefs2="a15 a55" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a76" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a63" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" 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">0.000 0.018 0.003 0.009 0.005 0.001 -0.001 0.012 0.008 0.006 0.001 0.001 -0.000 -0.001 0.001 0.001 0.005 -0.001 -0.001 0.001 0.004 -0.002 0.000 0.001 -0.002 -0.000 -0.004 -0.001 -0.003 0.018 0.012 0.003 -0.002 -0.002 -0.002 -0.002 0.003 0.000 -0.007 -0.001 0.014 0.002 0.007 0.012 0.009 0.010 0.006 0.010 0.004 0.002 0.006 0.006 0.004 0.004 0.009 0.003 0.004 0.009 0.001 0.001 0.010 0.011 0.005 0.003 0.009 0.010 0.001 0.006 0.010 0.007 0.003 0.005 0.005 -0.000 0.009 0.007 0.003 0.004 0.003 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.001 0.020 0.010 0.017 0.003 -0.001 -0.002 0.015 0.008 0.007 0.005 0.002 0.000 0.003 0.002 0.002 0.004 -0.001 -0.001 0.002 0.004 0.000 0.001 0.003 -0.004 0.001 0.003 0.001 -0.001 0.010 0.011 0.005 -0.000 -0.002 0.001 -0.003 0.009 0.006 0.003 0.000 0.188 -0.008 0.153 0.201 0.156 0.105 0.065 0.091 0.067 0.007 0.109 0.095 0.062 0.058 0.085 0.051 0.048 0.084 0.018 -0.007 0.119 0.172 0.071 0.016 0.114 0.118 -0.112 0.062 0.189 0.117 0.123 0.062 0.064 -0.038 0.067 0.102 0.028 0.052 0.083 0.026</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.925 1.317 1.181 1.143 1.403 0.723 1.530 1.311 1.384 1.487 0.003 0.001 -0.000 0.001 0.001 0.001 0.001 -0.001 -0.000 0.001 -0.421 0.103 -0.074 0.427 0.451 -0.017 0.410 0.452 0.219 -0.341 0.000 0.006 0.001 0.001 0.000 -0.006 0.018 0.018 0.013 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">0.926 1.356 1.194 1.169 1.411 0.723 1.527 1.337 1.400 1.500 0.009 0.004 -0.000 0.003 0.004 0.004 0.010 -0.003 -0.002 0.004 -0.414 0.101 -0.073 0.430 0.445 -0.016 0.408 0.452 0.215 -0.314 0.024 0.014 -0.001 -0.004 -0.001 -0.012 0.030 0.025 0.009 0.000 0.202 -0.006 0.160 0.213 0.165 0.115 0.071 0.100 0.070 0.009 0.115 0.101 0.067 0.062 0.094 0.053 0.052 0.093 0.019 -0.005 0.130 0.183 0.076 0.019 0.123 0.128 -0.111 0.067 0.199 0.125 0.126 0.067 0.069 -0.038 0.076 0.109 0.031 0.056 0.087 0.029</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.318</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.208</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.672</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.198</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.32869940</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.32437533</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.32653737</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3188</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1434565E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0181"
                        xFract="0.00214455"
                        y3="-0.00934"
                        yFract="-0.00110664"
                        z3="6.38806"
                        zFract="0.28749145"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00964"
                        xFract="0.00114218"
                        y3="6.30734"
                        yFract="0.74731517"
                        z3="8.50321"
                        zFract="0.38268272"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.32631"
                        xFract="0.7495628"
                        y3="4.23113"
                        yFract="0.50131872"
                        z3="4.1793"
                        zFract="0.18808731"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.09089"
                        xFract="0.24773578"
                        y3="6.3403"
                        yFract="0.75122038"
                        z3="6.3847"
                        zFract="0.28734023"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.19883"
                        xFract="0.49749171"
                        y3="2.10687"
                        yFract="0.24962915"
                        z3="8.49381"
                        zFract="0.38225968"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.22006"
                        xFract="0.50000711"
                        y3="2.12311"
                        yFract="0.25155332"
                        z3="4.27712"
                        zFract="0.19248965"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.18022"
                        xFract="0.49528673"
                        y3="-0.01714"
                        yFract="-0.00203081"
                        z3="6.37122"
                        zFract="0.28673357"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
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                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a29 a78" order="S"/>
                  <bond atomRefs2="a29 a73" order="S"/>
                  <bond atomRefs2="a29 a75" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a66" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a74" 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>
