<?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">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a26"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
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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>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
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                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33436"
                           xFract="0.75051659"
                           y3="-0.00646"
                           yFract="-0.0007654"
                           z3="8.42903"
                           zFract="0.37934428"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10897"
                           xFract="0.24987796"
                           y3="6.33082"
                           yFract="0.75009716"
                           z3="6.34896"
                           zFract="0.28573177"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10768"
                           xFract="0.24972512"
                           y3="4.21666"
                           yFract="0.49960427"
                           z3="4.22854"
                           zFract="0.19030333"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33777"
                           xFract="0.75092062"
                           y3="-0.00102"
                           yFract="-0.00012085"
                           z3="4.22677"
                           zFract="0.19022367"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32651"
                           xFract="0.74958649"
                           y3="4.22855"
                           yFract="0.50101303"
                           z3="8.41416"
                           zFract="0.37867507"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21828"
                           xFract="0.49979621"
                           y3="6.32901"
                           yFract="0.7498827"
                           z3="4.23139"
                           zFract="0.19043159"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00459"
                           xFract="-0.00054384"
                           y3="4.23673"
                           yFract="0.50198223"
                           z3="6.32562"
                           zFract="0.28468137"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10613"
                           xFract="0.24954147"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="6.31316"
                           zFract="0.28412061"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01881"
                           xFract="-0.00222867"
                           y3="2.10272"
                           yFract="0.24913744"
                           z3="8.42957"
                           zFract="0.37936859"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3341"
                           xFract="0.75048578"
                           y3="2.10325"
                           yFract="0.24920024"
                           z3="6.3369"
                           zFract="0.28518902"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11193"
                           xFract="0.25022867"
                           y3="4.24343"
                           yFract="0.50277607"
                           z3="8.42544"
                           zFract="0.37918272"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23883"
                           xFract="0.50223104"
                           y3="2.10541"
                           yFract="0.24945616"
                           z3="8.42775"
                           zFract="0.37928668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22813"
                           xFract="0.50096327"
                           y3="6.3271"
                           yFract="0.7496564"
                           z3="8.48509"
                           zFract="0.38186724"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22076"
                           xFract="0.50009005"
                           y3="4.22822"
                           yFract="0.50097393"
                           z3="6.34917"
                           zFract="0.28574122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="6.33041"
                           yFract="0.75004858"
                           z3="6.3615"
                           zFract="0.28629613"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00056"
                           xFract="0.00006635"
                           y3="6.33217"
                           yFract="0.75025711"
                           z3="4.22712"
                           zFract="0.19023942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00559"
                           xFract="0.00066232"
                           y3="2.10578"
                           yFract="0.2495"
                           z3="4.22692"
                           zFract="0.19023042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10442"
                           xFract="0.24933886"
                           y3="0.00322"
                           yFract="0.00038152"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00746"
                           xFract="-0.00088389"
                           y3="6.33154"
                           yFract="0.75018246"
                           z3="8.47798"
                           zFract="0.38154725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00259"
                           xFract="-0.00030687"
                           y3="-0.00235"
                           yFract="-0.00027844"
                           z3="6.34661"
                           zFract="0.28562601"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22075"
                           xFract="0.50008886"
                           y3="-0.01051"
                           yFract="-0.00124526"
                           z3="6.34034"
                           zFract="0.28534383"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10993"
                           xFract="0.24999171"
                           y3="-0.01197"
                           yFract="-0.00141825"
                           z3="8.44565"
                           zFract="0.38009226"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33047"
                           xFract="0.75005569"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="4.21326"
                           zFract="0.18961566"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2133"
                           xFract="0.49920616"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="4.22475"
                           zFract="0.19013276"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00277"
                           xFract="0.0003282"
                           y3="2.13439"
                           yFract="0.25288981"
                           z3="6.35243"
                           zFract="0.28588794"/>
                     <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="2.11451"
                           xFract="0.25053436"
                           y3="-0.00934"
                           yFract="-0.00110664"
                           z3="6.3156"
                           zFract="0.28423042"/>
                     <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="-0.04161"
                           xFract="-0.00493009"
                           y3="-0.00374"
                           yFract="-0.00044313"
                           z3="4.21981"
                           zFract="0.18991044"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01693"
                           xFract="-0.00200592"
                           y3="-0.00248"
                           yFract="-0.00029384"
                           z3="8.45474"
                           zFract="0.38050135"/>
                     <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="2.11709"
                           xFract="0.25084005"
                           y3="2.1315"
                           yFract="0.25254739"
                           z3="4.22983"
                           zFract="0.19036139"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11167"
                           xFract="0.25019787"
                           y3="2.13064"
                           yFract="0.2524455"
                           z3="8.45603"
                           zFract="0.38055941"/>
                     <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="4.2185"
                           xFract="0.49982227"
                           y3="2.10701"
                           yFract="0.24964573"
                           z3="6.34378"
                           zFract="0.28549865"/>
                     <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="6.32365"
                           xFract="0.74924763"
                           y3="0.0265"
                           yFract="0.00313981"
                           z3="6.30769"
                           zFract="0.28387444"/>
                     <atom elementType="O"
                           id="a55"
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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="4.26045"
                           xFract="0.50479265"
                           y3="-0.0221"
                           yFract="-0.00261848"
                           z3="4.1958"
                           zFract="0.18882988"/>
                     <atom elementType="O"
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                           xFract="0.50147867"
                           y3="-0.00116"
                           yFract="-0.00013744"
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                           zFract="0.38092259"/>
                     <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="6.32118"
                           xFract="0.74895498"
                           y3="2.07857"
                           yFract="0.24627607"
                           z3="4.2120"
                           zFract="0.18955896"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32875"
                           xFract="0.7498519"
                           y3="2.10796"
                           yFract="0.24975829"
                           z3="8.44689"
                           zFract="0.38014806"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.02343"
                           xFract="0.00277607"
                           y3="6.31982"
                           yFract="0.74879384"
                           z3="6.27655"
                           zFract="0.282473"/>
                     <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="2.08867"
                           xFract="0.24747275"
                           y3="4.22365"
                           yFract="0.50043246"
                           z3="6.32215"
                           zFract="0.2845252"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.02034"
                           xFract="0.00240995"
                           y3="4.22421"
                           yFract="0.50049882"
                           z3="4.21683"
                           zFract="0.18977633"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00617"
                           xFract="0.00073104"
                           y3="4.21086"
                           yFract="0.49891706"
                           z3="8.44562"
                           zFract="0.38009091"/>
                     <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="2.13699"
                           xFract="0.25319787"
                           y3="6.30667"
                           yFract="0.74723578"
                           z3="4.24774"
                           zFract="0.19116742"/>
                     <atom elementType="O"
                           id="a70"
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75071801"
                           y3="-0.00899"
                           yFract="-0.00106517"
                           z3="8.42489"
                           zFract="0.37915797"/>
                     <atom elementType="Ni"
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                           x3="2.10857"
                           xFract="0.24983057"
                           y3="6.33114"
                           yFract="0.75013507"
                           z3="6.35655"
                           zFract="0.28607336"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="4.23196"
                           zFract="0.19045725"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34082"
                           xFract="0.75128199"
                           y3="-0.00141"
                           yFract="-0.00016706"
                           z3="4.2295"
                           zFract="0.19034653"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32514"
                           xFract="0.74942417"
                           y3="4.2319"
                           yFract="0.50140995"
                           z3="8.4042"
                           zFract="0.37822682"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21761"
                           xFract="0.49971682"
                           y3="6.32863"
                           yFract="0.74983768"
                           z3="4.23593"
                           zFract="0.19063591"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00639"
                           xFract="-0.00075711"
                           y3="4.24328"
                           yFract="0.50275829"
                           z3="6.32407"
                           zFract="0.28461161"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10461"
                           xFract="0.24936137"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="6.30673"
                           zFract="0.28383123"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02618"
                           xFract="-0.0031019"
                           y3="2.09987"
                           yFract="0.24879976"
                           z3="8.42565"
                           zFract="0.37919217"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3357"
                           xFract="0.75067536"
                           y3="2.1006"
                           yFract="0.24888626"
                           z3="6.33976"
                           zFract="0.28531773"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11268"
                           xFract="0.25031754"
                           y3="4.2526"
                           yFract="0.50386256"
                           z3="8.4199"
                           zFract="0.37893339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2462"
                           xFract="0.50310427"
                           y3="2.10361"
                           yFract="0.24924289"
                           z3="8.42311"
                           zFract="0.37907786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23131"
                           xFract="0.50134005"
                           y3="6.32597"
                           yFract="0.74952251"
                           z3="8.50291"
                           zFract="0.38266922"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22106"
                           xFract="0.50012559"
                           y3="4.23144"
                           yFract="0.50135545"
                           z3="6.35683"
                           zFract="0.28608596"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33212"
                           xFract="0.75025118"
                           y3="6.33057"
                           yFract="0.75006754"
                           z3="6.3740"
                           zFract="0.28685869"/>
                     <atom elementType="Cu"
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                           x3="0.00078"
                           xFract="0.00009242"
                           y3="6.33302"
                           yFract="0.75035782"
                           z3="4.22999"
                           zFract="0.19036859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00778"
                           xFract="0.0009218"
                           y3="2.10413"
                           yFract="0.2493045"
                           z3="4.22971"
                           zFract="0.19035599"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10224"
                           xFract="0.24908057"
                           y3="0.00448"
                           yFract="0.00053081"
                           z3="4.22665"
                           zFract="0.19021827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01038"
                           xFract="-0.00122986"
                           y3="6.33215"
                           yFract="0.75025474"
                           z3="8.49301"
                           zFract="0.38222367"/>
                     <atom elementType="Cu"
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                           xFract="-0.00042654"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="6.35328"
                           zFract="0.28592619"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.22105"
                           xFract="0.50012441"
                           y3="-0.01463"
                           yFract="-0.00173341"
                           z3="6.34456"
                           zFract="0.28553375"/>
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                           x3="2.1099"
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                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
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                     <bond atomRefs2="a39 a65" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33798"
                           xFract="0.7509455"
                           y3="-0.01183"
                           yFract="-0.00140166"
                           z3="8.42023"
                           zFract="0.37894824"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10812"
                           xFract="0.24977725"
                           y3="6.3315"
                           yFract="0.75017773"
                           z3="6.36509"
                           zFract="0.2864577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10575"
                           xFract="0.24949645"
                           y3="4.21388"
                           yFract="0.49927488"
                           z3="4.23581"
                           zFract="0.19063051"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34424"
                           xFract="0.7516872"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="4.23258"
                           zFract="0.19048515"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3236"
                           xFract="0.74924171"
                           y3="4.23566"
                           yFract="0.50185545"
                           z3="8.39299"
                           zFract="0.37772232"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21685"
                           xFract="0.49962678"
                           y3="6.32819"
                           yFract="0.74978555"
                           z3="4.24104"
                           zFract="0.19086589"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00841"
                           xFract="-0.00099645"
                           y3="4.25064"
                           yFract="0.50363033"
                           z3="6.32233"
                           zFract="0.2845333"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="2.09479"
                           yFract="0.24819787"
                           z3="6.29949"
                           zFract="0.2835054"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03447"
                           xFract="-0.00408412"
                           y3="2.09666"
                           yFract="0.24841943"
                           z3="8.42123"
                           zFract="0.37899325"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33751"
                           xFract="0.75088981"
                           y3="2.09763"
                           yFract="0.24853436"
                           z3="6.34298"
                           zFract="0.28546265"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11353"
                           xFract="0.25041825"
                           y3="4.26292"
                           yFract="0.50508531"
                           z3="8.41366"
                           zFract="0.37865257"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25449"
                           xFract="0.50408649"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="8.41789"
                           zFract="0.37884293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23489"
                           xFract="0.50176422"
                           y3="6.32469"
                           yFract="0.74937085"
                           z3="8.52294"
                           zFract="0.38357066"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22139"
                           xFract="0.50016469"
                           y3="4.23506"
                           yFract="0.50178436"
                           z3="6.36546"
                           zFract="0.28647435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33279"
                           xFract="0.75033057"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="6.38806"
                           zFract="0.28749145"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00103"
                           xFract="0.00012204"
                           y3="6.33398"
                           yFract="0.75047156"
                           z3="4.23322"
                           zFract="0.19051395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01025"
                           xFract="0.00121445"
                           y3="2.10227"
                           yFract="0.24908412"
                           z3="4.23285"
                           zFract="0.1904973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09978"
                           xFract="0.2487891"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="4.22882"
                           zFract="0.19031593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01367"
                           xFract="-0.00161967"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="8.50991"
                           zFract="0.38298425"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00474"
                           xFract="-0.00056161"
                           y3="-0.0043"
                           yFract="-0.00050948"
                           z3="6.36077"
                           zFract="0.28626328"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22138"
                           xFract="0.50016351"
                           y3="-0.01926"
                           yFract="-0.00228199"
                           z3="6.34929"
                           zFract="0.28574662"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="-0.02193"
                           yFract="-0.00259834"
                           z3="8.45068"
                           zFract="0.38031863"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33087"
                           xFract="0.75010308"
                           y3="4.22212"
                           yFract="0.50025118"
                           z3="4.20782"
                           zFract="0.18937084"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20772"
                           xFract="0.49854502"
                           y3="2.11207"
                           yFract="0.25024526"
                           z3="4.22888"
                           zFract="0.19031863"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00507"
                           xFract="0.00060071"
                           y3="2.15469"
                           yFract="0.25529502"
                           z3="6.37143"
                           zFract="0.28674302"/>
                     <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="2.11827"
                           xFract="0.25097986"
                           y3="-0.01712"
                           yFract="-0.00202844"
                           z3="6.30396"
                           zFract="0.28370657"/>
                     <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="-0.07624"
                           xFract="-0.00903318"
                           y3="-0.00684"
                           yFract="-0.00081043"
                           z3="4.21982"
                           zFract="0.18991089"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03101"
                           xFract="-0.00367417"
                           y3="-0.00454"
                           yFract="-0.00053791"
                           z3="8.46734"
                           zFract="0.38106841"/>
                     <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="2.12299"
                           xFract="0.2515391"
                           y3="2.14939"
                           yFract="0.25466706"
                           z3="4.23818"
                           zFract="0.19073717"/>
                     <atom elementType="O"
                           id="a50"
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                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a48" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33699"
                           xFract="0.7508282"
                           y3="-0.01299"
                           yFract="-0.0015391"
                           z3="8.40289"
                           zFract="0.37816787"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10428"
                           xFract="0.24932227"
                           y3="6.31418"
                           yFract="0.74812559"
                           z3="6.34479"
                           zFract="0.2855441"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10909"
                           xFract="0.24989218"
                           y3="4.22676"
                           yFract="0.50080095"
                           z3="4.25208"
                           zFract="0.19136274"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33266"
                           xFract="0.75031517"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33403"
                           xFract="0.75047749"
                           y3="4.2332"
                           yFract="0.50156398"
                           z3="8.38759"
                           zFract="0.3774793"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21346"
                           xFract="0.49922512"
                           y3="6.34383"
                           yFract="0.75163863"
                           z3="4.18651"
                           zFract="0.18841179"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00543"
                           xFract="-0.00064336"
                           y3="4.25729"
                           yFract="0.50441825"
                           z3="6.33132"
                           zFract="0.28493789"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09192"
                           xFract="0.24785782"
                           y3="2.10414"
                           yFract="0.24930569"
                           z3="6.3324"
                           zFract="0.2849865"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02702"
                           xFract="-0.00320142"
                           y3="2.11385"
                           yFract="0.25045616"
                           z3="8.43165"
                           zFract="0.3794622"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3467"
                           xFract="0.75197867"
                           y3="2.10079"
                           yFract="0.24890877"
                           z3="6.33889"
                           zFract="0.28527858"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10748"
                           xFract="0.24970142"
                           y3="4.24543"
                           yFract="0.50301303"
                           z3="8.39927"
                           zFract="0.37800495"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24824"
                           xFract="0.50334597"
                           y3="2.10618"
                           yFract="0.24954739"
                           z3="8.43033"
                           zFract="0.37940279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24662"
                           xFract="0.50315403"
                           y3="6.31978"
                           yFract="0.7487891"
                           z3="8.57637"
                           zFract="0.38597525"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="4.24691"
                           yFract="0.50318839"
                           z3="6.38748"
                           zFract="0.28746535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3396"
                           xFract="0.75113744"
                           y3="6.32746"
                           yFract="0.74969905"
                           z3="6.38723"
                           zFract="0.2874541"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="6.34211"
                           yFract="0.75143483"
                           z3="4.20765"
                           zFract="0.18936319"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00407"
                           xFract="0.00048223"
                           y3="2.09148"
                           yFract="0.24780569"
                           z3="4.25307"
                           zFract="0.19140729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09955"
                           xFract="0.24876185"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="4.21924"
                           zFract="0.18988479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02402"
                           xFract="-0.00284597"
                           y3="6.31502"
                           yFract="0.74822512"
                           z3="8.55838"
                           zFract="0.38516562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01557"
                           xFract="-0.00184479"
                           y3="-0.01017"
                           yFract="-0.00120498"
                           z3="6.37744"
                           zFract="0.2870135"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22835"
                           xFract="0.50098934"
                           y3="-0.03365"
                           yFract="-0.00398697"
                           z3="6.3544"
                           zFract="0.2859766"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11307"
                           xFract="0.25036374"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="8.4617"
                           zFract="0.38081458"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32819"
                           xFract="0.74978555"
                           y3="4.22415"
                           yFract="0.50049171"
                           z3="4.22102"
                           zFract="0.1899649"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21317"
                           xFract="0.49919076"
                           y3="2.10273"
                           yFract="0.24913863"
                           z3="4.24713"
                           zFract="0.19113996"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.01131"
                           xFract="0.00134005"
                           y3="2.15093"
                           yFract="0.25484953"
                           z3="6.37155"
                           zFract="0.28674842"/>
                     <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="2.12513"
                           xFract="0.25179265"
                           y3="-0.01231"
                           yFract="-0.00145853"
                           z3="6.27536"
                           zFract="0.28241944"/>
                     <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="-0.11841"
                           xFract="-0.01402962"
                           y3="-0.00856"
                           yFract="-0.00101422"
                           z3="4.22877"
                           zFract="0.19031368"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0425"
                           xFract="-0.00503555"
                           y3="-0.03038"
                           yFract="-0.00359953"
                           z3="8.48513"
                           zFract="0.38186904"/>
                     <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="2.1357"
                           xFract="0.25304502"
                           y3="2.17787"
                           yFract="0.25804147"
                           z3="4.25044"
                           zFract="0.19128893"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11939"
                           xFract="0.25111256"
                           y3="2.12664"
                           yFract="0.25197156"
                           z3="8.46981"
                           zFract="0.38117957"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49891588"
                           y3="2.10654"
                           yFract="0.24959005"
                           z3="6.35784"
                           zFract="0.28613141"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74714218"
                           y3="0.06922"
                           yFract="0.00820142"
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                           zFract="0.28264446"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51395142"
                           y3="-0.04525"
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                           zFract="0.18767507"/>
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                           xFract="0.50408412"
                           y3="-0.03088"
                           yFract="-0.00365877"
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                           zFract="0.38286589"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74646327"
                           y3="2.05827"
                           yFract="0.24387085"
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                           zFract="0.18857291"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32415"
                           xFract="0.74930687"
                           y3="2.09173"
                           yFract="0.24783531"
                           z3="8.4609"
                           zFract="0.38077858"/>
                     <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="0.07034"
                           xFract="0.00833412"
                           y3="6.3252"
                           yFract="0.74943128"
                           z3="6.20634"
                           zFract="0.27931323"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.06464"
                           xFract="0.24462559"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="6.30901"
                           zFract="0.28393384"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.03607"
                           xFract="0.0042737"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="4.1977"
                           zFract="0.18891539"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32219"
                           yFract="0.74907464"
                           z3="6.33988"
                           zFract="0.28532313"/>
                     <atom elementType="Ni"
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                           x3="2.1151"
                           xFract="0.25060427"
                           y3="4.22289"
                           yFract="0.50034242"
                           z3="4.24764"
                           zFract="0.19116292"/>
                     <atom elementType="Ni"
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                           x3="6.3298"
                           xFract="0.7499763"
                           y3="-0.00286"
                           yFract="-0.00033886"
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                           zFract="0.18962691"/>
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                           xFract="0.75021445"
                           y3="4.2320"
                           yFract="0.5014218"
                           z3="8.3848"
                           zFract="0.37735374"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="6.33606"
                           yFract="0.75071801"
                           z3="4.19144"
                           zFract="0.18863366"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00852"
                           xFract="-0.00100948"
                           y3="4.2648"
                           yFract="0.50530806"
                           z3="6.32288"
                           zFract="0.28455806"/>
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                           x3="2.09598"
                           xFract="0.24833886"
                           y3="2.10198"
                           yFract="0.24904976"
                           z3="6.33103"
                           zFract="0.28492484"/>
                     <atom elementType="Mg"
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                           x3="-0.03324"
                           xFract="-0.00393839"
                           y3="2.11507"
                           yFract="0.25060071"
                           z3="8.44008"
                           zFract="0.37984158"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34448"
                           xFract="0.75171564"
                           y3="2.10025"
                           yFract="0.24884479"
                           z3="6.33584"
                           zFract="0.28514131"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25011967"
                           y3="4.25386"
                           yFract="0.50401185"
                           z3="8.39607"
                           zFract="0.37786094"/>
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                           x3="4.25473"
                           xFract="0.50411493"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="8.43664"
                           zFract="0.37968677"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50301777"
                           y3="6.32343"
                           yFract="0.74922156"
                           z3="8.59353"
                           zFract="0.38674752"/>
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                           xFract="0.50112678"
                           y3="4.2556"
                           yFract="0.50421801"
                           z3="6.38782"
                           zFract="0.28748065"/>
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                           id="a24"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="6.32451"
                           yFract="0.74934953"
                           z3="6.37945"
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                           xFract="-0.00002607"
                           y3="6.3422"
                           yFract="0.7514455"
                           z3="4.19902"
                           zFract="0.1889748"/>
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                           xFract="0.0005154"
                           y3="2.08899"
                           yFract="0.24751066"
                           z3="4.25573"
                           zFract="0.191527"/>
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                           id="a27"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09917"
                           xFract="0.24871682"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="4.21614"
                           zFract="0.18974527"/>
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                           x3="-0.02249"
                           xFract="-0.00266469"
                           y3="6.3164"
                           yFract="0.74838863"
                           z3="8.57553"
                           zFract="0.38593744"/>
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                           xFract="-0.00197038"
                           y3="-0.02041"
                           yFract="-0.00241825"
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                           zFract="0.28733798"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
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                     <bond atomRefs2="a39 a65" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33804"
                           xFract="0.75095261"
                           y3="-0.01615"
                           yFract="-0.00191351"
                           z3="8.38936"
                           zFract="0.37755896"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11043"
                           xFract="0.25005095"
                           y3="6.32928"
                           yFract="0.74991469"
                           z3="6.33105"
                           zFract="0.28492574"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12344"
                           xFract="0.25159242"
                           y3="4.22132"
                           yFract="0.5001564"
                           z3="4.24956"
                           zFract="0.19124932"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31947"
                           xFract="0.74875237"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="4.21206"
                           zFract="0.18956166"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32749"
                           xFract="0.74970261"
                           y3="4.23545"
                           yFract="0.50183057"
                           z3="8.37724"
                           zFract="0.3770135"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20846"
                           xFract="0.4986327"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="4.19864"
                           zFract="0.1889577"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00048"
                           xFract="-0.00005687"
                           y3="4.27345"
                           yFract="0.50633294"
                           z3="6.3130"
                           zFract="0.28411341"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10023"
                           xFract="0.24884242"
                           y3="2.10276"
                           yFract="0.24914218"
                           z3="6.33565"
                           zFract="0.28513276"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03607"
                           xFract="-0.0042737"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="8.45305"
                           zFract="0.38042529"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34226"
                           xFract="0.75145261"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="6.33203"
                           zFract="0.28496985"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11722"
                           xFract="0.25085545"
                           y3="4.26636"
                           yFract="0.50549289"
                           z3="8.39252"
                           zFract="0.37770117"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2605"
                           xFract="0.50479858"
                           y3="2.10467"
                           yFract="0.24936848"
                           z3="8.45043"
                           zFract="0.38030738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24354"
                           xFract="0.5027891"
                           y3="6.32821"
                           yFract="0.74978791"
                           z3="8.6219"
                           zFract="0.3880243"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23929"
                           xFract="0.50228555"
                           y3="4.26614"
                           yFract="0.50546682"
                           z3="6.39239"
                           zFract="0.28768632"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34944"
                           xFract="0.75230332"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="6.37332"
                           zFract="0.28682808"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00081"
                           xFract="0.00009597"
                           y3="6.34298"
                           yFract="0.75153791"
                           z3="4.19186"
                           zFract="0.18865257"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00523"
                           xFract="0.00061967"
                           y3="2.0851"
                           yFract="0.24704976"
                           z3="4.26363"
                           zFract="0.19188254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09712"
                           xFract="0.24847393"
                           y3="0.01851"
                           yFract="0.00219313"
                           z3="4.20706"
                           zFract="0.18933663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01962"
                           xFract="-0.00232464"
                           y3="6.31949"
                           yFract="0.74875474"
                           z3="8.60211"
                           zFract="0.38713366"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01818"
                           xFract="-0.00215403"
                           y3="-0.03489"
                           yFract="-0.00413389"
                           z3="6.39803"
                           zFract="0.28794014"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22368"
                           xFract="0.50043602"
                           y3="-0.05746"
                           yFract="-0.00680806"
                           z3="6.36638"
                           zFract="0.28651575"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="-0.00283"
                           yFract="-0.00033531"
                           z3="8.44973"
                           zFract="0.38027588"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="4.21912"
                           zFract="0.18987939"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20457"
                           xFract="0.4981718"
                           y3="2.10136"
                           yFract="0.2489763"
                           z3="4.27199"
                           zFract="0.19225878"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.0106"
                           xFract="0.00125592"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="6.4006"
                           zFract="0.28805581"/>
                     <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="2.15168"
                           xFract="0.25493839"
                           y3="0.00457"
                           yFract="0.00054147"
                           z3="6.23598"
                           zFract="0.28064716"/>
                     <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="-0.15174"
                           xFract="-0.01797867"
                           y3="-0.02307"
                           yFract="-0.00273341"
                           z3="4.22819"
                           zFract="0.19028758"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03741"
                           xFract="-0.00443246"
                           y3="-0.0605"
                           yFract="-0.00716825"
                           z3="8.50546"
                           zFract="0.38278398"/>
                     <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="2.13104"
                           xFract="0.25249289"
                           y3="2.21728"
                           yFract="0.2627109"
                           z3="4.25354"
                           zFract="0.19142844"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11368"
                           xFract="0.25043602"
                           y3="2.10964"
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                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34021"
                           xFract="0.75120972"
                           y3="-0.02116"
                           yFract="-0.00250711"
                           z3="8.38715"
                           zFract="0.3774595"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="6.32494"
                           zFract="0.28465077"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12931"
                           xFract="0.25228791"
                           y3="4.22857"
                           yFract="0.5010154"
                           z3="4.24973"
                           zFract="0.19125698"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31088"
                           xFract="0.7477346"
                           y3="-0.00312"
                           yFract="-0.00036967"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32711"
                           xFract="0.74965758"
                           y3="4.24053"
                           yFract="0.50243246"
                           z3="8.36797"
                           zFract="0.37659631"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20674"
                           xFract="0.49842891"
                           y3="6.32548"
                           yFract="0.74946445"
                           z3="4.19755"
                           zFract="0.18890864"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="4.27488"
                           yFract="0.50650237"
                           z3="6.31655"
                           zFract="0.28427318"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10081"
                           xFract="0.24891114"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="6.34318"
                           zFract="0.28547165"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03517"
                           xFract="-0.00416706"
                           y3="2.11709"
                           yFract="0.25084005"
                           z3="8.46205"
                           zFract="0.38083033"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="2.09886"
                           yFract="0.24868009"
                           z3="6.3389"
                           zFract="0.28527903"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="4.27457"
                           yFract="0.50646564"
                           z3="8.39721"
                           zFract="0.37791224"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26301"
                           xFract="0.50509597"
                           y3="2.10269"
                           yFract="0.24913389"
                           z3="8.46766"
                           zFract="0.38108281"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24209"
                           xFract="0.5026173"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="8.63583"
                           zFract="0.38865122"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24633"
                           xFract="0.50311967"
                           y3="4.26401"
                           yFract="0.50521445"
                           z3="6.40101"
                           zFract="0.28807426"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35932"
                           xFract="0.75347393"
                           y3="6.32339"
                           yFract="0.74921682"
                           z3="6.37645"
                           zFract="0.28696895"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="6.34687"
                           yFract="0.75199882"
                           z3="4.18557"
                           zFract="0.18836949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="2.07929"
                           yFract="0.24636137"
                           z3="4.27113"
                           zFract="0.19222007"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09181"
                           xFract="0.24784479"
                           y3="0.03042"
                           yFract="0.00360427"
                           z3="4.19385"
                           zFract="0.18874212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01751"
                           xFract="-0.00207464"
                           y3="6.31902"
                           yFract="0.74869905"
                           z3="8.6124"
                           zFract="0.38759676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01765"
                           xFract="-0.00209123"
                           y3="-0.03752"
                           yFract="-0.0044455"
                           z3="6.40482"
                           zFract="0.28824572"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22084"
                           xFract="0.50009953"
                           y3="-0.06024"
                           yFract="-0.00713744"
                           z3="6.37496"
                           zFract="0.28690189"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1113"
                           xFract="0.25015403"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="8.44246"
                           zFract="0.37994869"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32388"
                           xFract="0.74927488"
                           y3="4.21901"
                           yFract="0.4998827"
                           z3="4.21006"
                           zFract="0.18947165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20111"
                           xFract="0.49776185"
                           y3="2.09792"
                           yFract="0.24856872"
                           z3="4.28067"
                           zFract="0.19264941"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00745"
                           xFract="0.0008827"
                           y3="2.08291"
                           yFract="0.24679028"
                           z3="6.41084"
                           zFract="0.28851665"/>
                     <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="2.18561"
                           xFract="0.25895853"
                           y3="0.0078"
                           yFract="0.00092417"
                           z3="6.21816"
                           zFract="0.27984518"/>
                     <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="-0.15679"
                           xFract="-0.01857701"
                           y3="-0.04531"
                           yFract="-0.00536848"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03961"
                           xFract="-0.00469313"
                           y3="-0.07509"
                           yFract="-0.00889692"
                           z3="8.51475"
                           zFract="0.38320207"/>
                     <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="2.11312"
                           xFract="0.25036967"
                           y3="2.23542"
                           yFract="0.26486019"
                           z3="4.25409"
                           zFract="0.1914532"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11239"
                           xFract="0.25028318"
                           y3="2.1085"
                           yFract="0.24982227"
                           z3="8.5002"
                           zFract="0.38254725"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21705"
                           xFract="0.49965047"
                           y3="2.15923"
                           yFract="0.25583294"
                           z3="6.41226"
                           zFract="0.28858056"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.73982938"
                           y3="0.06589"
                           yFract="0.00780687"
                           z3="6.26932"
                           zFract="0.28214761"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51233649"
                           y3="-0.00319"
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                           zFract="0.18749055"/>
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                           xFract="0.5036173"
                           y3="-0.06238"
                           yFract="-0.007391"
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                           zFract="0.3839514"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74718839"
                           y3="2.07344"
                           yFract="0.24566825"
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                           zFract="0.1879748"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33308"
                           xFract="0.75036493"
                           y3="2.09796"
                           yFract="0.24857346"
                           z3="8.4802"
                           zFract="0.38164716"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.10555"
                           xFract="0.01250592"
                           y3="6.37497"
                           yFract="0.7553282"
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                           zFract="0.27766832"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.03179"
                           xFract="0.24073341"
                           y3="4.21137"
                           yFract="0.49897749"
                           z3="6.33787"
                           zFract="0.28523267"/>
                     <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"
                           id="a66"
                           x3="0.05395"
                           xFract="0.00639218"
                           y3="4.27159"
                           yFract="0.50611256"
                           z3="4.20071"
                           zFract="0.18905086"/>
                     <atom elementType="O"
                           id="a67"
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                           xFract="0.00078081"
                           y3="4.27666"
                           yFract="0.50671327"
                           z3="8.4647"
                           zFract="0.38094959"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" 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.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>
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                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.34052"
                           xFract="0.75124645"
                           y3="-0.02198"
                           yFract="-0.00260427"
                           z3="8.38719"
                           zFract="0.3774613"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11465"
                           xFract="0.25055095"
                           y3="6.3330"
                           yFract="0.75035545"
                           z3="6.32305"
                           zFract="0.28456571"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13178"
                           xFract="0.25258057"
                           y3="4.2321"
                           yFract="0.50143365"
                           z3="4.24681"
                           zFract="0.19112556"/>
                     <atom elementType="Ni"
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                           x3="6.30913"
                           xFract="0.74752725"
                           y3="-0.00647"
                           yFract="-0.00076659"
                           z3="4.21606"
                           zFract="0.18974167"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32793"
                           xFract="0.74975474"
                           y3="4.2415"
                           yFract="0.50254739"
                           z3="8.36447"
                           zFract="0.37643879"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20783"
                           xFract="0.49855806"
                           y3="6.32499"
                           yFract="0.7494064"
                           z3="4.19568"
                           zFract="0.18882448"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00097"
                           xFract="0.00011493"
                           y3="4.2751"
                           yFract="0.50652844"
                           z3="6.31963"
                           zFract="0.28441179"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10102"
                           xFract="0.24893602"
                           y3="2.10469"
                           yFract="0.24937085"
                           z3="6.34504"
                           zFract="0.28555536"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03615"
                           xFract="-0.00428318"
                           y3="2.11736"
                           yFract="0.25087204"
                           z3="8.46539"
                           zFract="0.38098065"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34352"
                           xFract="0.7516019"
                           y3="2.10137"
                           yFract="0.24897749"
                           z3="6.34367"
                           zFract="0.2854937"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12195"
                           xFract="0.25141588"
                           y3="4.27764"
                           yFract="0.50682938"
                           z3="8.4004"
                           zFract="0.37805581"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26484"
                           xFract="0.5053128"
                           y3="2.10182"
                           yFract="0.24903081"
                           z3="8.47482"
                           zFract="0.38140504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24156"
                           xFract="0.5025545"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="8.6389"
                           zFract="0.38878938"/>
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                           id="a23"
                           x3="4.24952"
                           xFract="0.50349763"
                           y3="4.26161"
                           yFract="0.50493009"
                           z3="6.4044"
                           zFract="0.28822682"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36306"
                           xFract="0.75391706"
                           y3="6.32341"
                           yFract="0.74921919"
                           z3="6.37775"
                           zFract="0.28702745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00123"
                           xFract="0.00014573"
                           y3="6.34899"
                           yFract="0.75225"
                           z3="4.18102"
                           zFract="0.18816472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="2.07634"
                           yFract="0.24601185"
                           z3="4.27328"
                           zFract="0.19231683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08929"
                           xFract="0.24754621"
                           y3="0.03458"
                           yFract="0.00409716"
                           z3="4.18846"
                           zFract="0.18849955"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01685"
                           xFract="-0.00199645"
                           y3="6.31786"
                           yFract="0.74856161"
                           z3="8.61404"
                           zFract="0.38767057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01707"
                           xFract="-0.00202251"
                           y3="-0.03696"
                           yFract="-0.00437915"
                           z3="6.4060"
                           zFract="0.28829883"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21925"
                           xFract="0.49991114"
                           y3="-0.06048"
                           yFract="-0.00716588"
                           z3="6.37835"
                           zFract="0.28705446"/>
                     <atom elementType="Zn"
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                           xFract="0.25008886"
                           y3="-0.00287"
                           yFract="-0.00034005"
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                           zFract="0.37984563"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a24 a79" order="S"/>
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                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
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                     <bond atomRefs2="a32 a68" order="S"/>
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                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33899"
                           xFract="0.75106517"
                           y3="-0.02212"
                           yFract="-0.00262085"
                           z3="8.38789"
                           zFract="0.3774928"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11644"
                           xFract="0.25076303"
                           y3="6.33111"
                           yFract="0.75013152"
                           z3="6.32191"
                           zFract="0.2845144"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13047"
                           xFract="0.25242536"
                           y3="4.2306"
                           yFract="0.50125592"
                           z3="4.24904"
                           zFract="0.19122592"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30144"
                           xFract="0.74661611"
                           y3="-0.00952"
                           yFract="-0.00112796"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32882"
                           xFract="0.74986019"
                           y3="4.24336"
                           yFract="0.50276777"
                           z3="8.36734"
                           zFract="0.37656796"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.1970"
                           xFract="0.49727488"
                           y3="6.31968"
                           yFract="0.74877725"
                           z3="4.19985"
                           zFract="0.18901215"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01191"
                           xFract="0.00141114"
                           y3="4.28112"
                           yFract="0.50724171"
                           z3="6.32348"
                           zFract="0.28458506"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10342"
                           xFract="0.24922038"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="6.34788"
                           zFract="0.28568317"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03512"
                           xFract="-0.00416114"
                           y3="2.11709"
                           yFract="0.25084005"
                           z3="8.47344"
                           zFract="0.38134293"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34247"
                           xFract="0.75147749"
                           y3="2.0985"
                           yFract="0.24863744"
                           z3="6.3511"
                           zFract="0.28582808"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12208"
                           xFract="0.25143128"
                           y3="4.27866"
                           yFract="0.50695024"
                           z3="8.40095"
                           zFract="0.37808056"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26433"
                           xFract="0.50525237"
                           y3="2.10336"
                           yFract="0.24921327"
                           z3="8.48442"
                           zFract="0.38183708"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24168"
                           xFract="0.50256872"
                           y3="6.33133"
                           yFract="0.75015758"
                           z3="8.63926"
                           zFract="0.38880558"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2486"
                           xFract="0.50338863"
                           y3="4.25793"
                           yFract="0.50449408"
                           z3="6.40627"
                           zFract="0.28831098"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36666"
                           xFract="0.7543436"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="6.3777"
                           zFract="0.2870252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00025"
                           xFract="0.00002962"
                           y3="6.34851"
                           yFract="0.75219313"
                           z3="4.17812"
                           zFract="0.1880342"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="2.0716"
                           yFract="0.24545024"
                           z3="4.27573"
                           zFract="0.19242709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08506"
                           xFract="0.24704502"
                           y3="0.03848"
                           yFract="0.00455924"
                           z3="4.18683"
                           zFract="0.18842619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01714"
                           xFract="-0.00203081"
                           y3="6.31532"
                           yFract="0.74826066"
                           z3="8.61135"
                           zFract="0.3875495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01344"
                           xFract="-0.00159242"
                           y3="-0.03752"
                           yFract="-0.0044455"
                           z3="6.4054"
                           zFract="0.28827183"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22029"
                           xFract="0.50003436"
                           y3="-0.06452"
                           yFract="-0.00764455"
                           z3="6.38157"
                           zFract="0.28719937"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="-0.00279"
                           yFract="-0.00033057"
                           z3="8.43928"
                           zFract="0.37980558"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33165"
                           xFract="0.7501955"
                           y3="4.21613"
                           yFract="0.49954147"
                           z3="4.21662"
                           zFract="0.18976688"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19992"
                           xFract="0.49762085"
                           y3="2.09177"
                           yFract="0.24784005"
                           z3="4.28071"
                           zFract="0.19265122"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.01129"
                           xFract="0.00133768"
                           y3="2.0553"
                           yFract="0.24351896"
                           z3="6.41834"
                           zFract="0.28885419"/>
                     <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="2.21656"
                           xFract="0.26262559"
                           y3="0.01149"
                           yFract="0.00136137"
                           z3="6.21478"
                           zFract="0.27969307"/>
                     <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="-0.15164"
                           xFract="-0.01796682"
                           y3="-0.0719"
                           yFract="-0.00851896"
                           z3="4.22351"
                           zFract="0.19007696"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04316"
                           xFract="-0.00511374"
                           y3="-0.07769"
                           yFract="-0.00920498"
                           z3="8.51603"
                           zFract="0.38325968"/>
                     <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="2.08947"
                           xFract="0.24756754"
                           y3="2.25117"
                           yFract="0.2667263"
                           z3="4.26119"
                           zFract="0.19177273"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11029"
                           xFract="0.25003436"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="8.50661"
                           zFract="0.38283573"/>
                     <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="4.21887"
                           xFract="0.49986611"
                           y3="2.19871"
                           yFract="0.26051066"
                           z3="6.4175"
                           zFract="0.28881638"/>
                     <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="6.21868"
                           xFract="0.73681043"
                           y3="0.05988"
                           yFract="0.00709479"
                           z3="6.2680"
                           zFract="0.28208821"/>
                     <atom elementType="O"
                           id="a55"
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                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33664"
                           xFract="0.75078673"
                           y3="-0.02141"
                           yFract="-0.00253673"
                           z3="8.38947"
                           zFract="0.37756391"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11647"
                           xFract="0.25076659"
                           y3="6.33067"
                           yFract="0.75007938"
                           z3="6.32596"
                           zFract="0.28469667"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12695"
                           xFract="0.25200829"
                           y3="4.22866"
                           yFract="0.50102607"
                           z3="4.25385"
                           zFract="0.19144239"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30353"
                           xFract="0.74686374"
                           y3="-0.0099"
                           yFract="-0.00117299"
                           z3="4.21642"
                           zFract="0.18975788"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32888"
                           xFract="0.7498673"
                           y3="4.24306"
                           yFract="0.50273223"
                           z3="8.37142"
                           zFract="0.37675158"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20983"
                           xFract="0.49879502"
                           y3="6.31635"
                           yFract="0.7483827"
                           z3="4.19864"
                           zFract="0.1889577"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01432"
                           xFract="0.00169668"
                           y3="4.28672"
                           yFract="0.50790521"
                           z3="6.32255"
                           zFract="0.2845432"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10545"
                           xFract="0.2494609"
                           y3="2.11063"
                           yFract="0.25007464"
                           z3="6.35053"
                           zFract="0.28580243"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03217"
                           xFract="-0.00381161"
                           y3="2.11658"
                           yFract="0.25077962"
                           z3="8.47583"
                           zFract="0.3814505"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34277"
                           xFract="0.75151303"
                           y3="2.09698"
                           yFract="0.24845735"
                           z3="6.35303"
                           zFract="0.28591494"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12215"
                           xFract="0.25143957"
                           y3="4.2763"
                           yFract="0.50667062"
                           z3="8.39989"
                           zFract="0.37803285"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26127"
                           xFract="0.50488981"
                           y3="2.10738"
                           yFract="0.24968957"
                           z3="8.48436"
                           zFract="0.38183438"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24185"
                           xFract="0.50258886"
                           y3="6.33365"
                           yFract="0.75043246"
                           z3="8.63788"
                           zFract="0.38874347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24548"
                           xFract="0.50301896"
                           y3="4.25796"
                           yFract="0.50449763"
                           z3="6.40389"
                           zFract="0.28820387"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36608"
                           xFract="0.75427488"
                           y3="6.32729"
                           yFract="0.74967891"
                           z3="6.37701"
                           zFract="0.28699415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00136"
                           xFract="-0.00016114"
                           y3="6.34639"
                           yFract="0.75194194"
                           z3="4.18276"
                           zFract="0.18824302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0020"
                           xFract="-0.00023697"
                           y3="2.07055"
                           yFract="0.24532583"
                           z3="4.27828"
                           zFract="0.19254185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08363"
                           xFract="0.24687559"
                           y3="0.03802"
                           yFract="0.00450474"
                           z3="4.19461"
                           zFract="0.18877633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01861"
                           xFract="-0.00220498"
                           y3="6.31499"
                           yFract="0.74822156"
                           z3="8.60829"
                           zFract="0.38741179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0090"
                           xFract="-0.00106635"
                           y3="-0.03634"
                           yFract="-0.00430569"
                           z3="6.40427"
                           zFract="0.28822097"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22167"
                           xFract="0.50019787"
                           y3="-0.07045"
                           yFract="-0.00834716"
                           z3="6.38173"
                           zFract="0.28720657"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10974"
                           xFract="0.24996919"
                           y3="-0.00076"
                           yFract="-0.00009005"
                           z3="8.44034"
                           zFract="0.37985329"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33283"
                           xFract="0.75033531"
                           y3="4.2177"
                           yFract="0.49972749"
                           z3="4.22172"
                           zFract="0.1899964"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20045"
                           xFract="0.49768365"
                           y3="2.09005"
                           yFract="0.24763626"
                           z3="4.27761"
                           zFract="0.1925117"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.01082"
                           xFract="0.00128199"
                           y3="2.05431"
                           yFract="0.24340166"
                           z3="6.41786"
                           zFract="0.28883258"/>
                     <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="2.21911"
                           xFract="0.26292773"
                           y3="0.01467"
                           yFract="0.00173815"
                           z3="6.22207"
                           zFract="0.28002115"/>
                     <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="-0.14879"
                           xFract="-0.01762915"
                           y3="-0.07813"
                           yFract="-0.00925711"
                           z3="4.2282"
                           zFract="0.19028803"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04374"
                           xFract="-0.00518246"
                           y3="-0.0729"
                           yFract="-0.00863744"
                           z3="8.5085"
                           zFract="0.38292079"/>
                     <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="2.08404"
                           xFract="0.24692417"
                           y3="2.25286"
                           yFract="0.26692654"
                           z3="4.26293"
                           zFract="0.19185104"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1112"
                           xFract="0.25014218"
                           y3="2.11152"
                           yFract="0.25018009"
                           z3="8.50326"
                           zFract="0.38268497"/>
                     <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="4.21929"
                           xFract="0.49991588"
                           y3="2.20605"
                           yFract="0.26138033"
                           z3="6.41633"
                           zFract="0.28876373"/>
                     <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="0.7366019"
                           y3="0.06163"
                           yFract="0.00730213"
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                           zFract="0.28222052"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="4.30748"
                           xFract="0.51036493"
                           y3="-0.0002"
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                           zFract="0.18724347"/>
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                           xFract="0.50354621"
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                           yFract="-0.00593009"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75063626"
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                           zFract="0.38217597"/>
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.23913033"
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                           yFract="0.49906398"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0068282"
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                           yFract="0.51062204"
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                           zFract="0.1890036"/>
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                           xFract="0.2500"
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                           xFract="0.2697263"
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                           zFract="0.37890054"/>
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                           xFract="0.5000"
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                           xFract="0.48908057"
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="-0.01937"
                           yFract="-0.00229502"
                           z3="8.39157"
                           zFract="0.37765842"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11934"
                           xFract="0.25110664"
                           y3="6.33177"
                           yFract="0.75020972"
                           z3="6.32876"
                           zFract="0.28482268"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12415"
                           xFract="0.25167654"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="4.25667"
                           zFract="0.19156931"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30812"
                           xFract="0.74740758"
                           y3="-0.01029"
                           yFract="-0.00121919"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32909"
                           xFract="0.74989218"
                           y3="4.24104"
                           yFract="0.50249289"
                           z3="8.37523"
                           zFract="0.37692304"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20197"
                           xFract="0.49786374"
                           y3="6.31295"
                           yFract="0.74797986"
                           z3="4.1961"
                           zFract="0.18884338"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01117"
                           xFract="0.00132346"
                           y3="4.2911"
                           yFract="0.50842417"
                           z3="6.32234"
                           zFract="0.28453375"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10745"
                           xFract="0.24969787"
                           y3="2.11152"
                           yFract="0.25018009"
                           z3="6.35235"
                           zFract="0.28588434"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0307"
                           xFract="-0.00363744"
                           y3="2.1166"
                           yFract="0.25078199"
                           z3="8.47531"
                           zFract="0.38142709"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3433"
                           xFract="0.75157583"
                           y3="2.09778"
                           yFract="0.24855213"
                           z3="6.35547"
                           zFract="0.28602475"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12226"
                           xFract="0.25145261"
                           y3="4.27391"
                           yFract="0.50638744"
                           z3="8.40028"
                           zFract="0.37805041"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25978"
                           xFract="0.50471327"
                           y3="2.11223"
                           yFract="0.25026422"
                           z3="8.48155"
                           zFract="0.38170792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2422"
                           xFract="0.50263033"
                           y3="6.33577"
                           yFract="0.75068365"
                           z3="8.6363"
                           zFract="0.38867237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24344"
                           xFract="0.50277725"
                           y3="4.25791"
                           yFract="0.50449171"
                           z3="6.40067"
                           zFract="0.28805896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36484"
                           xFract="0.75412796"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="6.3785"
                           zFract="0.28706121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00306"
                           xFract="-0.00036256"
                           y3="6.34639"
                           yFract="0.75194194"
                           z3="4.18786"
                           zFract="0.18847255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="2.07064"
                           yFract="0.24533649"
                           z3="4.28198"
                           zFract="0.19270837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08382"
                           xFract="0.2468981"
                           y3="0.03515"
                           yFract="0.00416469"
                           z3="4.20433"
                           zFract="0.18921377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02066"
                           xFract="-0.00244787"
                           y3="6.31466"
                           yFract="0.74818246"
                           z3="8.60496"
                           zFract="0.38726193"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00422"
                           xFract="-0.0005"
                           y3="-0.03214"
                           yFract="-0.00380806"
                           z3="6.40257"
                           zFract="0.28814446"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22299"
                           xFract="0.50035427"
                           y3="-0.07755"
                           yFract="-0.00918839"
                           z3="6.38118"
                           zFract="0.28718182"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11058"
                           xFract="0.25006872"
                           y3="0.00095"
                           yFract="0.00011256"
                           z3="8.44183"
                           zFract="0.37992034"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33311"
                           xFract="0.75036848"
                           y3="4.21734"
                           yFract="0.49968483"
                           z3="4.22605"
                           zFract="0.19019127"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2016"
                           xFract="0.49781991"
                           y3="2.08848"
                           yFract="0.24745024"
                           z3="4.27479"
                           zFract="0.19238479"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
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                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32874"
                           xFract="0.74985071"
                           y3="-0.01578"
                           yFract="-0.00186967"
                           z3="8.39374"
                           zFract="0.37775608"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12303"
                           xFract="0.25154384"
                           y3="6.33245"
                           yFract="0.75029028"
                           z3="6.33238"
                           zFract="0.2849856"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12184"
                           xFract="0.25140284"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="4.25714"
                           zFract="0.19159046"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31078"
                           xFract="0.74772275"
                           y3="-0.01377"
                           yFract="-0.00163152"
                           z3="4.22115"
                           zFract="0.18997075"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32932"
                           xFract="0.74991943"
                           y3="4.23818"
                           yFract="0.50215403"
                           z3="8.37919"
                           zFract="0.37710126"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20558"
                           xFract="0.49829147"
                           y3="6.31247"
                           yFract="0.74792299"
                           z3="4.19544"
                           zFract="0.18881368"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00829"
                           xFract="0.00098223"
                           y3="4.29364"
                           yFract="0.50872512"
                           z3="6.32516"
                           zFract="0.28466067"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10979"
                           xFract="0.24997512"
                           y3="2.11224"
                           yFract="0.2502654"
                           z3="6.35273"
                           zFract="0.28590144"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03156"
                           xFract="-0.00373934"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="8.47189"
                           zFract="0.38127318"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34223"
                           xFract="0.75144905"
                           y3="2.09941"
                           yFract="0.24874526"
                           z3="6.35851"
                           zFract="0.28616157"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12209"
                           xFract="0.25143246"
                           y3="4.27272"
                           yFract="0.50624645"
                           z3="8.40247"
                           zFract="0.37814896"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26056"
                           xFract="0.50480569"
                           y3="2.11675"
                           yFract="0.25079976"
                           z3="8.47646"
                           zFract="0.38147885"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2429"
                           xFract="0.50271327"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="8.63493"
                           zFract="0.38861071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24361"
                           xFract="0.50279739"
                           y3="4.25675"
                           yFract="0.50435427"
                           z3="6.39754"
                           zFract="0.28791809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36317"
                           xFract="0.75393009"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="6.38146"
                           zFract="0.28719442"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00544"
                           xFract="-0.00064455"
                           y3="6.34735"
                           yFract="0.75205569"
                           z3="4.19383"
                           zFract="0.18874122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="2.0725"
                           yFract="0.24555687"
                           z3="4.28592"
                           zFract="0.19288569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08583"
                           xFract="0.24713626"
                           y3="0.0314"
                           yFract="0.00372038"
                           z3="4.21299"
                           zFract="0.18960351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02266"
                           xFract="-0.00268483"
                           y3="6.31395"
                           yFract="0.74809834"
                           z3="8.6007"
                           zFract="0.38707021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="-0.02678"
                           yFract="-0.00317299"
                           z3="6.39956"
                           zFract="0.288009"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22644"
                           xFract="0.50076303"
                           y3="-0.08383"
                           yFract="-0.00993246"
                           z3="6.37994"
                           zFract="0.28712601"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11302"
                           xFract="0.25035782"
                           y3="0.00132"
                           yFract="0.0001564"
                           z3="8.44394"
                           zFract="0.3800153"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33149"
                           xFract="0.75017654"
                           y3="4.21634"
                           yFract="0.49956635"
                           z3="4.22798"
                           zFract="0.19027813"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20227"
                           xFract="0.49789929"
                           y3="2.08586"
                           yFract="0.24713981"
                           z3="4.27333"
                           zFract="0.19231908"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.01091"
                           xFract="0.00129265"
                           y3="2.0599"
                           yFract="0.24406398"
                           z3="6.41167"
                           zFract="0.28855401"/>
                     <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="2.2288"
                           xFract="0.26407583"
                           y3="0.02007"
                           yFract="0.00237796"
                           z3="6.24431"
                           zFract="0.28102205"/>
                     <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="-0.14003"
                           xFract="-0.01659123"
                           y3="-0.09212"
                           yFract="-0.01091469"
                           z3="4.24463"
                           zFract="0.19102745"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04571"
                           xFract="-0.00541588"
                           y3="-0.06116"
                           yFract="-0.00724645"
                           z3="8.48283"
                           zFract="0.38176553"/>
                     <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="2.07095"
                           xFract="0.24537322"
                           y3="2.24652"
                           yFract="0.26617536"
                           z3="4.26655"
                           zFract="0.19201395"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11417"
                           xFract="0.25049408"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="8.50006"
                           zFract="0.38254095"/>
                     <atom elementType="O"
                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2206"
                           xFract="0.50007109"
                           y3="2.21082"
                           yFract="0.2619455"
                           z3="6.40599"
                           zFract="0.28829838"/>
                     <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="6.21587"
                           xFract="0.73647749"
                           y3="0.06588"
                           yFract="0.00780569"
                           z3="6.28055"
                           zFract="0.28265302"/>
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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="4.31486"
                           xFract="0.51123934"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="4.16043"
                           zFract="0.18723807"/>
                     <atom elementType="O"
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                           x3="4.24898"
                           xFract="0.50343365"
                           y3="-0.04098"
                           yFract="-0.00485545"
                           z3="8.54301"
                           zFract="0.3844739"/>
                     <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="6.34557"
                           xFract="0.75184479"
                           y3="2.06875"
                           yFract="0.24511256"
                           z3="4.19359"
                           zFract="0.18873042"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33388"
                           xFract="0.75045972"
                           y3="2.10017"
                           yFract="0.24883531"
                           z3="8.49535"
                           zFract="0.38232898"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.11365"
                           xFract="0.01346564"
                           y3="6.39955"
                           yFract="0.75824052"
                           z3="6.19812"
                           zFract="0.27894329"/>
                     <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="2.01672"
                           xFract="0.23894787"
                           y3="4.21024"
                           yFract="0.4988436"
                           z3="6.34519"
                           zFract="0.28556211"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.05248"
                           xFract="0.00621801"
                           y3="4.32223"
                           yFract="0.51211256"
                           z3="4.2025"
                           zFract="0.18913141"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.0143"
                           xFract="0.00169431"
                           y3="4.25769"
                           yFract="0.50446564"
                           z3="8.4676"
                           zFract="0.38108011"/>
                     <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="2.2772"
                           xFract="0.26981043"
                           y3="6.2142"
                           yFract="0.73627962"
                           z3="4.2620"
                           zFract="0.19180918"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.12269"
                           xFract="0.25150355"
                           y3="6.35985"
                           yFract="0.75353673"
                           z3="8.41033"
                           zFract="0.3785027"/>
                     <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="4.13766"
                           xFract="0.49024408"
                           y3="6.23591"
                           yFract="0.7388519"
                           z3="6.16031"
                           zFract="0.27724167"/>
                     <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="6.45299"
                           xFract="0.76457227"
                           y3="4.13497"
                           yFract="0.48992536"
                           z3="6.30623"
                           zFract="0.28380873"/>
                     <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="4.16541"
                           xFract="0.49353199"
                           y3="4.19683"
                           yFract="0.49725474"
                           z3="4.22541"
                           zFract="0.19016247"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.23315"
                           xFract="0.50155806"
                           y3="4.2737"
                           yFract="0.50636256"
                           z3="8.55513"
                           zFract="0.38501935"/>
                     <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="6.14381"
                           xFract="0.72793957"
                           y3="6.35544"
                           yFract="0.75301422"
                           z3="4.21906"
                           zFract="0.18987669"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.31791"
                           xFract="0.74856754"
                           y3="6.32728"
                           yFract="0.74967773"
                           z3="8.44275"
                           zFract="0.37996175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a58" order="S"/>
                     <bond atomRefs2="a1 a53" order="S"/>
                     <bond atomRefs2="a1 a55" order="S"/>
                     <bond atomRefs2="a2 a54" order="S"/>
                     <bond atomRefs2="a2 a60" order="S"/>
                     <bond atomRefs2="a2 a57" order="S"/>
                     <bond atomRefs2="a3 a72" order="S"/>
                     <bond atomRefs2="a3 a64" order="S"/>
                     <bond atomRefs2="a3 a70" order="S"/>
                     <bond atomRefs2="a3 a69" order="S"/>
                     <bond atomRefs2="a3 a62" order="S"/>
                     <bond atomRefs2="a4 a64" order="S"/>
                     <bond atomRefs2="a4 a66" order="S"/>
                     <bond atomRefs2="a4 a69" order="S"/>
                     <bond atomRefs2="a4 a63" order="S"/>
                     <bond atomRefs2="a4 a49" order="S"/>
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                     <bond atomRefs2="a5 a59" order="S"/>
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                     <bond atomRefs2="a5 a56" order="S"/>
                     <bond atomRefs2="a5 a53" order="S"/>
                     <bond atomRefs2="a6 a80" order="S"/>
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                     <bond atomRefs2="a6 a77" order="S"/>
                     <bond atomRefs2="a6 a60" order="S"/>
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                     <bond atomRefs2="a7 a58" order="S"/>
                     <bond atomRefs2="a7 a53" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a7 a73" order="S"/>
                     <bond atomRefs2="a8 a61" order="S"/>
                     <bond atomRefs2="a8 a68" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a9 a72" order="S"/>
                     <bond atomRefs2="a9 a79" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a9 a76" order="S"/>
                     <bond atomRefs2="a9 a69" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a45" order="S"/>
                     <bond atomRefs2="a10 a48" order="S"/>
                     <bond atomRefs2="a10 a65" order="S"/>
                     <bond atomRefs2="a11 a66" order="S"/>
                     <bond atomRefs2="a11 a61" order="S"/>
                     <bond atomRefs2="a11 a63" order="S"/>
                     <bond atomRefs2="a11 a65" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a66" order="S"/>
                     <bond atomRefs2="a12 a67" order="S"/>
                     <bond atomRefs2="a12 a62" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a13 a38" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a67" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a71" order="S"/>
                     <bond atomRefs2="a15 a78" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
                     <bond atomRefs2="a15 a68" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a78" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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">0.003 0.010 0.000 -0.000 -0.004 0.010 0.000 0.011 0.002 0.011 -0.000 -0.000 0.001 -0.000 0.003 -0.000 0.000 0.001 0.003 -0.000 0.004 -0.004 -0.002 0.002 0.003 0.002 0.005 0.001 -0.004 -0.003 -0.000 0.001 -0.003 0.006 0.006 -0.000 -0.000 0.005 -0.001 0.007 0.004 0.002 -0.003 0.003 0.011 -0.001 0.009 0.003 0.001 0.001 0.002 0.003 0.005 0.001 0.003 0.003 0.006 0.009 -0.001 0.008 0.002 0.004 0.003 0.010 0.006 0.003 0.005 0.004 0.008 0.005 0.002 0.009 0.005 0.007 -0.001 0.010 0.008 0.005 -0.005 0.009</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.003 0.011 -0.002 -0.002 0.008 0.014 -0.004 0.012 -0.001 0.015 -0.000 0.002 0.003 0.000 0.004 -0.000 0.000 0.002 0.004 0.001 0.005 0.000 -0.003 0.003 0.004 0.001 0.004 0.000 -0.002 -0.002 0.001 0.000 0.003 0.004 0.002 0.003 0.000 0.006 0.001 0.008 0.060 0.038 -0.048 0.054 0.093 -0.038 0.155 -0.011 -0.068 0.014 -0.013 0.081 0.103 0.068 0.022 0.041 0.069 0.084 -0.012 0.078 0.046 -0.005 0.019 0.141 0.033 -0.004 0.070 0.027 0.017 0.100 0.023 0.122 0.051 0.101 -0.031 0.137 0.147 0.030 -0.083 0.068</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.121 1.390 1.262 1.084 -1.100 1.449 1.265 1.391 0.881 1.400 -0.000 0.001 0.001 -0.000 0.001 -0.000 0.000 0.001 0.001 0.000 -0.463 0.197 0.528 -0.314 -0.324 -0.275 -0.379 -0.218 0.142 0.541 0.004 -0.005 0.016 0.003 -0.003 0.005 0.006 0.004 -0.006 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.127 1.411 1.260 1.081 -1.096 1.473 1.261 1.414 0.883 1.426 -0.001 0.003 0.005 -0.000 0.008 -0.000 0.001 0.004 0.009 0.001 -0.454 0.193 0.523 -0.309 -0.317 -0.272 -0.369 -0.217 0.137 0.536 0.005 -0.004 0.016 0.013 0.005 0.008 0.006 0.015 -0.007 0.020 0.064 0.040 -0.051 0.058 0.104 -0.039 0.164 -0.007 -0.066 0.014 -0.012 0.084 0.107 0.068 0.025 0.044 0.074 0.093 -0.013 0.086 0.048 -0.001 0.022 0.151 0.039 -0.001 0.076 0.031 0.025 0.105 0.026 0.131 0.056 0.108 -0.032 0.147 0.155 0.035 -0.088 0.078</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.244</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.890</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.613</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.747</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.37137761</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.36187989</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.36662875</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4999</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1845732E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.32874"
                        xFract="0.74985071"
                        y3="-0.01578"
                        yFract="-0.00186967"
                        z3="8.39374"
                        zFract="0.37775608"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.12303"
                        xFract="0.25154384"
                        y3="6.33245"
                        yFract="0.75029028"
                        z3="6.33238"
                        zFract="0.2849856"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.12184"
                        xFract="0.25140284"
                        y3="4.22779"
                        yFract="0.50092299"
                        z3="4.25714"
                        zFract="0.19159046"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.31078"
                        xFract="0.74772275"
                        y3="-0.01377"
                        yFract="-0.00163152"
                        z3="4.22115"
                        zFract="0.18997075"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.32932"
                        xFract="0.74991943"
                        y3="4.23818"
                        yFract="0.50215403"
                        z3="8.37919"
                        zFract="0.37710126"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.20558"
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                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a80" order="S"/>
                  <bond atomRefs2="a22 a77" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a23 a72" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a23 a76" order="S"/>
                  <bond atomRefs2="a24 a79" order="S"/>
                  <bond atomRefs2="a24 a80" order="S"/>
                  <bond atomRefs2="a25 a66" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a78" order="S"/>
                  <bond atomRefs2="a27 a73" order="S"/>
                  <bond atomRefs2="a27 a75" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a71" order="S"/>
                  <bond atomRefs2="a31 a73" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a31 a76" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a40 a48" 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>
