<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.18991"/>
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                        id="a6"
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                        xFract="0.5000"
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                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a13"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        id="a14"
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                        xFract="0.0000"
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                        z3="6.32958876"
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                        xFract="0.5000"
                        y3="6.3300"
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                        z3="4.2198002"
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                        id="a16"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a17"
                        x3="2.1100"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.0000"/>
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                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.0000"/>
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                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        x3="2.1100"
                        xFract="0.2500"
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                        xFract="0.7500"
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                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.5000"
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                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a37 a64" order="S"/>
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                  <bond atomRefs2="a37 a62" order="S"/>
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                  <bond atomRefs2="a38 a80" order="S"/>
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                  <bond atomRefs2="a38 a75" order="S"/>
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                  <bond atomRefs2="a39 a51" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:lhfcalc">
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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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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.28486004"/>
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                           x3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                           x3="2.1100"
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                           z3="8.4396"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
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                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.5000"
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                           yFract="0.5000"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.11982"
                           xFract="0.25116351"
                           y3="2.12675"
                           yFract="0.2519846"
                           z3="9.45648"
                           zFract="0.42558416"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.30715"
                           xFract="0.51032583"
                           y3="2.12439"
                           yFract="0.25170498"
                           z3="8.40452"
                           zFract="0.37824122"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2202"
                           xFract="0.5000237"
                           y3="-0.00103"
                           yFract="-0.00012204"
                           z3="6.34021"
                           zFract="0.28533798"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00409"
                           xFract="0.0004846"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="4.2000"
                           zFract="0.1890189"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11101"
                           xFract="0.25011967"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="4.2088"
                           zFract="0.18941494"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12622"
                           xFract="0.2519218"
                           y3="4.30053"
                           yFract="0.50954147"
                           z3="8.40967"
                           zFract="0.378473"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31725"
                           xFract="0.74848934"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="8.4228"
                           zFract="0.37906391"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00649"
                           xFract="0.00076896"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="4.21974"
                           zFract="0.18990729"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01524"
                           xFract="-0.00180569"
                           y3="6.3154"
                           yFract="0.74827014"
                           z3="8.42922"
                           zFract="0.37935284"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01281"
                           xFract="-0.00151777"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="6.32404"
                           zFract="0.28461026"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21826"
                           xFract="0.49979384"
                           y3="6.33396"
                           yFract="0.75046919"
                           z3="4.21299"
                           zFract="0.18960351"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12369"
                           xFract="0.25162204"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="6.32414"
                           zFract="0.28461476"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21341"
                           xFract="0.49921919"
                           y3="2.10609"
                           yFract="0.24953673"
                           z3="4.21434"
                           zFract="0.18966427"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13242"
                           xFract="0.2526564"
                           y3="-0.07316"
                           yFract="-0.00866825"
                           z3="8.38549"
                           zFract="0.37738479"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22278"
                           xFract="0.50032938"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="8.48848"
                           zFract="0.3820198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11668"
                           xFract="0.25079147"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="6.27114"
                           zFract="0.28222952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22952"
                           xFract="0.50112796"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="6.35123"
                           zFract="0.28583393"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32039"
                           xFract="0.74886137"
                           y3="4.21851"
                           yFract="0.49982346"
                           z3="8.4794"
                           zFract="0.38161116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3272"
                           xFract="0.74966825"
                           y3="2.12029"
                           yFract="0.25121919"
                           z3="6.34691"
                           zFract="0.28563951"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00045"
                           xFract="-0.00005332"
                           y3="0.00076"
                           yFract="0.00009005"
                           z3="6.31192"
                           zFract="0.28406481"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33171"
                           xFract="0.75020261"
                           y3="4.22078"
                           yFract="0.50009242"
                           z3="4.22038"
                           zFract="0.18993609"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="4.21405"
                           zFract="0.18965122"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10809"
                           xFract="0.2497737"
                           y3="4.21574"
                           yFract="0.49949526"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32062"
                           xFract="0.74888863"
                           y3="6.31648"
                           yFract="0.7483981"
                           z3="6.34503"
                           zFract="0.28555491"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.09634"
                           xFract="-0.01141469"
                           y3="2.12529"
                           yFract="0.25181161"
                           z3="8.40676"
                           zFract="0.37834203"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01975"
                           xFract="0.00234005"
                           y3="2.12713"
                           yFract="0.25202962"
                           z3="6.32639"
                           zFract="0.28471602"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1324"
                           xFract="0.25265403"
                           y3="-0.00742"
                           yFract="-0.00087915"
                           z3="6.3505"
                           zFract="0.28580108"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00938"
                           xFract="0.00111137"
                           y3="0.00467"
                           yFract="0.00055332"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01671"
                           xFract="0.00197986"
                           y3="0.01123"
                           yFract="0.00133057"
                           z3="8.48892"
                           zFract="0.3820396"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24975948"
                           y3="2.08934"
                           yFract="0.24755213"
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                           zFract="0.18768587"/>
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                           xFract="0.25115166"
                           y3="2.0897"
                           yFract="0.24759479"
                           z3="8.56579"
                           zFract="0.3854991"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49772275"
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                           yFract="0.24594668"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12304"
                           xFract="0.25154502"
                           y3="2.13447"
                           yFract="0.25289929"
                           z3="9.50803"
                           zFract="0.42790414"/>
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                           x3="4.33326"
                           xFract="0.51341943"
                           y3="2.12923"
                           yFract="0.25227844"
                           z3="8.39194"
                           zFract="0.37767507"/>
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                           x3="4.22004"
                           xFract="0.50000474"
                           y3="-0.0019"
                           yFract="-0.00022512"
                           z3="6.3431"
                           zFract="0.28546805"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00583"
                           xFract="0.00069076"
                           y3="6.32909"
                           yFract="0.74989218"
                           z3="4.19421"
                           zFract="0.18875833"/>
                     <atom elementType="Ni"
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                           x3="2.11177"
                           xFract="0.25020972"
                           y3="0.00894"
                           yFract="0.00105924"
                           z3="4.2052"
                           zFract="0.18925293"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.13147"
                           xFract="0.25254384"
                           y3="4.32556"
                           yFract="0.51250711"
                           z3="8.39874"
                           zFract="0.3779811"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31388"
                           xFract="0.74809005"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="8.41807"
                           zFract="0.37885104"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00809"
                           xFract="0.00095853"
                           y3="2.10916"
                           yFract="0.24990047"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.02136"
                           xFract="-0.00253081"
                           y3="6.31105"
                           yFract="0.74775474"
                           z3="8.4261"
                           zFract="0.37921242"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0170"
                           xFract="-0.00201422"
                           y3="4.21383"
                           yFract="0.49926896"
                           z3="6.3230"
                           zFract="0.28456346"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21743"
                           xFract="0.4996955"
                           y3="6.33559"
                           yFract="0.75066232"
                           z3="4.20958"
                           zFract="0.18945005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12833"
                           xFract="0.2521718"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="6.32091"
                           zFract="0.2844694"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21182"
                           xFract="0.49903081"
                           y3="2.10453"
                           yFract="0.2493519"
                           z3="4.2126"
                           zFract="0.18958596"/>
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                           id="a21"
                           x3="2.13952"
                           xFract="0.25349763"
                           y3="-0.09434"
                           yFract="-0.01117773"
                           z3="8.36794"
                           zFract="0.37659496"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22457"
                           xFract="0.50054147"
                           y3="6.31863"
                           yFract="0.74865284"
                           z3="8.50526"
                           zFract="0.38277498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1189"
                           xFract="0.2510545"
                           y3="2.1154"
                           yFract="0.25063981"
                           z3="6.25318"
                           zFract="0.28142124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23252"
                           xFract="0.50148341"
                           y3="4.22795"
                           yFract="0.50094194"
                           z3="6.35829"
                           zFract="0.28615167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31718"
                           xFract="0.74848104"
                           y3="4.21921"
                           yFract="0.4999064"
                           z3="8.49377"
                           zFract="0.38225788"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32593"
                           xFract="0.74951777"
                           y3="2.12401"
                           yFract="0.25165995"
                           z3="6.35149"
                           zFract="0.28584563"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="0.00062"
                           yFract="0.00007346"
                           z3="6.30691"
                           zFract="0.28383933"/>
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                           xFract="0.75027014"
                           y3="4.22089"
                           yFract="0.50010545"
                           z3="4.21985"
                           zFract="0.18991224"/>
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                           xFract="0.7496718"
                           y3="-0.00102"
                           yFract="-0.00012085"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1075"
                           xFract="0.24970379"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="4.19895"
                           zFract="0.18897165"/>
                     <atom elementType="Zn"
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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="6.31699"
                           xFract="0.74845853"
                           y3="6.31151"
                           yFract="0.74780924"
                           z3="6.35049"
                           zFract="0.28580063"/>
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                           id="a39"
                           x3="-0.1252"
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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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                           x3="2.12598"
                           xFract="0.25189336"
                           y3="2.14155"
                           yFract="0.25373815"
                           z3="9.55289"
                           zFract="0.42992304"/>
                     <atom elementType="Ni"
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                           x3="4.34923"
                           xFract="0.51531161"
                           y3="2.13324"
                           yFract="0.25275355"
                           z3="8.38068"
                           zFract="0.37716832"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2194"
                           xFract="0.49992891"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="6.34457"
                           zFract="0.2855342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00788"
                           xFract="0.00093365"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="4.19044"
                           zFract="0.18858866"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11299"
                           xFract="0.25035427"
                           y3="0.00953"
                           yFract="0.00112915"
                           z3="4.20208"
                           zFract="0.18911251"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1356"
                           xFract="0.25303318"
                           y3="4.34336"
                           yFract="0.51461611"
                           z3="8.38877"
                           zFract="0.3775324"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31247"
                           xFract="0.74792299"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="8.41583"
                           zFract="0.37875023"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00867"
                           xFract="0.00102725"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="4.21897"
                           zFract="0.18987264"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.0280"
                           xFract="-0.00331754"
                           y3="6.30809"
                           yFract="0.74740403"
                           z3="8.42424"
                           zFract="0.37912871"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02011"
                           xFract="-0.0023827"
                           y3="4.21318"
                           yFract="0.49919194"
                           z3="6.32361"
                           zFract="0.28459091"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21637"
                           xFract="0.49956991"
                           y3="6.33746"
                           yFract="0.75088389"
                           z3="4.2045"
                           zFract="0.18922142"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13229"
                           xFract="0.252641"
                           y3="6.32652"
                           yFract="0.74958768"
                           z3="6.31601"
                           zFract="0.28424887"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21131"
                           xFract="0.49897038"
                           y3="2.10281"
                           yFract="0.2491481"
                           z3="4.21122"
                           zFract="0.18952385"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14511"
                           xFract="0.25415995"
                           y3="-0.10736"
                           yFract="-0.01272038"
                           z3="8.35476"
                           zFract="0.3760018"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22737"
                           xFract="0.50087322"
                           y3="6.31629"
                           yFract="0.74837559"
                           z3="8.52111"
                           zFract="0.3834883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1208"
                           xFract="0.25127962"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="6.23916"
                           zFract="0.28079028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23491"
                           xFract="0.50176659"
                           y3="4.23042"
                           yFract="0.5012346"
                           z3="6.36423"
                           zFract="0.28641899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31437"
                           xFract="0.7481481"
                           y3="4.22159"
                           yFract="0.50018839"
                           z3="8.50829"
                           zFract="0.38291134"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32432"
                           xFract="0.74932701"
                           y3="2.12772"
                           yFract="0.25209953"
                           z3="6.35366"
                           zFract="0.28594329"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="-0.00012"
                           yFract="-0.00001422"
                           z3="6.30394"
                           zFract="0.28370567"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33276"
                           xFract="0.75032701"
                           y3="4.22085"
                           yFract="0.50010071"
                           z3="4.21799"
                           zFract="0.18982853"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32566"
                           xFract="0.74948578"
                           y3="-0.00083"
                           yFract="-0.00009834"
                           z3="4.21221"
                           zFract="0.18956841"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="4.21505"
                           yFract="0.49941351"
                           z3="4.19524"
                           zFract="0.18880468"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31285"
                           xFract="0.74796801"
                           y3="6.30654"
                           yFract="0.74722038"
                           z3="6.35573"
                           zFract="0.28603645"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.14525"
                           xFract="-0.01720972"
                           y3="2.13201"
                           yFract="0.25260782"
                           z3="8.38678"
                           zFract="0.37744284"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.0375"
                           xFract="0.00444313"
                           y3="2.13378"
                           yFract="0.25281754"
                           z3="6.32071"
                           zFract="0.2844604"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14437"
                           xFract="0.25407227"
                           y3="-0.01191"
                           yFract="-0.00141114"
                           z3="6.35886"
                           zFract="0.28617732"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01506"
                           xFract="0.00178436"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="4.1969"
                           zFract="0.18887939"/>
                     <atom elementType="O"
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                           x3="0.0232"
                           xFract="0.00274882"
                           y3="0.01754"
                           yFract="0.0020782"
                           z3="8.51763"
                           zFract="0.38333168"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10715"
                           xFract="0.24966232"
                           y3="2.07606"
                           yFract="0.24597867"
                           z3="4.13317"
                           zFract="0.18601125"/>
                     <atom elementType="O"
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                           x3="2.12893"
                           xFract="0.25224289"
                           y3="2.07473"
                           yFract="0.24582109"
                           z3="8.57726"
                           zFract="0.3860153"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18176"
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
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                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.13159"
                           xFract="0.25255806"
                           y3="2.15544"
                           yFract="0.25538389"
                           z3="9.62379"
                           zFract="0.43311386"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.32436"
                           xFract="0.51236493"
                           y3="2.13809"
                           yFract="0.2533282"
                           z3="8.36056"
                           zFract="0.37626283"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21466"
                           xFract="0.4993673"
                           y3="-0.01193"
                           yFract="-0.00141351"
                           z3="6.33912"
                           zFract="0.28528893"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0151"
                           xFract="0.0017891"
                           y3="6.32681"
                           yFract="0.74962204"
                           z3="4.19389"
                           zFract="0.18874392"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11899"
                           xFract="0.25106517"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="4.1971"
                           zFract="0.18888839"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13901"
                           xFract="0.2534372"
                           y3="4.34201"
                           yFract="0.51445616"
                           z3="8.36962"
                           zFract="0.37667057"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32146"
                           xFract="0.74898815"
                           y3="-0.0160"
                           yFract="-0.00189573"
                           z3="8.42628"
                           zFract="0.37922052"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00365"
                           xFract="0.00043246"
                           y3="2.10957"
                           yFract="0.24994905"
                           z3="4.21527"
                           zFract="0.18970612"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04828"
                           xFract="-0.00572038"
                           y3="6.30957"
                           yFract="0.74757938"
                           z3="8.42764"
                           zFract="0.37928173"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02106"
                           xFract="-0.00249526"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="6.3358"
                           zFract="0.28513951"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21223"
                           xFract="0.49907938"
                           y3="6.34366"
                           yFract="0.75161848"
                           z3="4.18078"
                           zFract="0.18815392"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13795"
                           xFract="0.25331161"
                           y3="6.32092"
                           yFract="0.74892417"
                           z3="6.29287"
                           zFract="0.28320747"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21688"
                           xFract="0.49963033"
                           y3="2.09735"
                           yFract="0.24850118"
                           z3="4.21007"
                           zFract="0.1894721"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14966"
                           xFract="0.25469905"
                           y3="-0.08774"
                           yFract="-0.01039573"
                           z3="8.34942"
                           zFract="0.37576148"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24092"
                           xFract="0.50247867"
                           y3="6.31319"
                           yFract="0.74800829"
                           z3="8.55534"
                           zFract="0.3850288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12351"
                           xFract="0.25160071"
                           y3="2.12709"
                           yFract="0.25202488"
                           z3="6.22906"
                           zFract="0.28033573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23711"
                           xFract="0.50202725"
                           y3="4.23826"
                           yFract="0.50216351"
                           z3="6.37217"
                           zFract="0.28677633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30977"
                           xFract="0.74760308"
                           y3="4.23852"
                           yFract="0.50219431"
                           z3="8.5462"
                           zFract="0.38461746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31797"
                           xFract="0.74857464"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="6.34369"
                           zFract="0.2854946"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00265"
                           xFract="0.00031398"
                           y3="-0.00585"
                           yFract="-0.00069313"
                           z3="6.30946"
                           zFract="0.2839541"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33339"
                           xFract="0.75040166"
                           y3="4.21976"
                           yFract="0.49997156"
                           z3="4.20472"
                           zFract="0.18923132"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31821"
                           xFract="0.74860308"
                           y3="0.0015"
                           yFract="0.00017773"
                           z3="4.2175"
                           zFract="0.18980648"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10652"
                           xFract="0.24958768"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="4.19397"
                           zFract="0.18874752"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.29903"
                           xFract="0.74633057"
                           y3="6.29392"
                           yFract="0.74572512"
                           z3="6.36756"
                           zFract="0.28656886"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.13939"
                           xFract="-0.0165154"
                           y3="2.12644"
                           yFract="0.25194787"
                           z3="8.37574"
                           zFract="0.37694599"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06889"
                           xFract="0.00816232"
                           y3="2.12348"
                           yFract="0.25159716"
                           z3="6.30143"
                           zFract="0.28359271"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14552"
                           xFract="0.25420853"
                           y3="-0.01537"
                           yFract="-0.00182109"
                           z3="6.34292"
                           zFract="0.28545995"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.01856"
                           xFract="0.00219905"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="4.19482"
                           zFract="0.18878578"/>
                     <atom elementType="O"
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                           x3="0.01197"
                           xFract="0.00141825"
                           y3="0.01892"
                           yFract="0.00224171"
                           z3="8.53078"
                           zFract="0.38392349"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24977962"
                           y3="2.06537"
                           yFract="0.24471209"
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                           xFract="0.25467299"
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                           yFract="0.24512796"
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                           zFract="0.38963681"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.23857938"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           yFract="0.00706754"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75009716"
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                           yFract="0.24517299"
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                           xFract="0.74272038"
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                           yFract="0.24612796"
                           z3="8.50959"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00584123"
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                           yFract="0.7481019"
                           z3="6.37165"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.0574"
                           xFract="0.24376777"
                           y3="4.22688"
                           yFract="0.50081517"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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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="0.2534455"
                           y3="2.17397"
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                           xFract="0.00293009"
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                           yFract="0.74933057"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.51424408"
                           z3="8.34408"
                           zFract="0.37552115"/>
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                           yFract="0.7500"
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                           zFract="0.37984698"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1102"
                           yFract="0.2500237"
                           z3="4.21032"
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                           yFract="0.74781161"
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                           yFract="0.49995024"
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                           yFract="0.75259834"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.25420616"
                           y3="6.31345"
                           yFract="0.7480391"
                           z3="6.26202"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09009"
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                           z3="4.20855"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50462085"
                           y3="6.30906"
                           yFract="0.74751896"
                           z3="8.60098"
                           zFract="0.38708281"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.13968"
                           yFract="0.25351659"
                           z3="6.21558"
                           zFract="0.27972907"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24005"
                           xFract="0.50237559"
                           y3="4.24872"
                           yFract="0.50340284"
                           z3="6.38274"
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                           xFract="0.74687678"
                           y3="4.26108"
                           yFract="0.5048673"
                           z3="8.59674"
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                           xFract="0.74757109"
                           y3="2.14974"
                           yFract="0.25470853"
                           z3="6.3304"
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                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.13484"
                           xFract="0.25294313"
                           y3="2.16347"
                           yFract="0.25633531"
                           z3="9.66473"
                           zFract="0.43495635"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31001"
                           xFract="0.51066469"
                           y3="2.14089"
                           yFract="0.25365995"
                           z3="8.34895"
                           zFract="0.37574032"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21192"
                           xFract="0.49904265"
                           y3="-0.01681"
                           yFract="-0.00199171"
                           z3="6.33598"
                           zFract="0.28514761"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01927"
                           xFract="0.00228318"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12245"
                           xFract="0.25147512"
                           y3="-0.00069"
                           yFract="-0.00008175"
                           z3="4.19423"
                           zFract="0.18875923"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14098"
                           xFract="0.25367062"
                           y3="4.34123"
                           yFract="0.51436374"
                           z3="8.35856"
                           zFract="0.37617282"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32665"
                           xFract="0.74960308"
                           y3="-0.02552"
                           yFract="-0.0030237"
                           z3="8.43231"
                           zFract="0.3794919"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="4.21313"
                           zFract="0.18960981"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.05998"
                           xFract="-0.00710664"
                           y3="6.31042"
                           yFract="0.74768009"
                           z3="8.4296"
                           zFract="0.37936994"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02161"
                           xFract="-0.00256043"
                           y3="4.21751"
                           yFract="0.49970498"
                           z3="6.34283"
                           zFract="0.2854559"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20984"
                           xFract="0.49879621"
                           y3="6.34724"
                           yFract="0.75204265"
                           z3="4.16709"
                           zFract="0.1875378"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14122"
                           xFract="0.25369905"
                           y3="6.31768"
                           yFract="0.74854028"
                           z3="6.27951"
                           zFract="0.28260621"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22009"
                           xFract="0.50001066"
                           y3="2.09421"
                           yFract="0.24812915"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.15228"
                           xFract="0.25500948"
                           y3="-0.07642"
                           yFract="-0.0090545"
                           z3="8.34634"
                           zFract="0.37562286"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24875"
                           xFract="0.5034064"
                           y3="6.3114"
                           yFract="0.74779621"
                           z3="8.5751"
                           zFract="0.38591809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12508"
                           xFract="0.25178673"
                           y3="2.13254"
                           yFract="0.25267062"
                           z3="6.22322"
                           zFract="0.28007291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23839"
                           xFract="0.50217891"
                           y3="4.24279"
                           yFract="0.50270024"
                           z3="6.37675"
                           zFract="0.28698245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30711"
                           xFract="0.74728791"
                           y3="4.24829"
                           yFract="0.5033519"
                           z3="8.56808"
                           zFract="0.38560216"/>
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                           id="a31"
                           x3="6.3143"
                           xFract="0.74813981"
                           y3="2.1426"
                           yFract="0.25386256"
                           z3="6.33794"
                           zFract="0.28523582"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.00424"
                           xFract="0.00050237"
                           y3="-0.00915"
                           yFract="-0.00108412"
                           z3="6.31265"
                           zFract="0.28409766"/>
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                           x3="6.33375"
                           xFract="0.75044431"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.19706"
                           zFract="0.18888659"/>
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                           x3="6.31391"
                           xFract="0.7480936"
                           y3="0.00284"
                           yFract="0.00033649"
                           z3="4.22056"
                           zFract="0.18994419"/>
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                           xFract="0.24955332"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="4.19323"
                           zFract="0.18871422"/>
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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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                           xFract="0.74538507"
                           y3="6.28663"
                           yFract="0.74486137"
                           z3="6.37439"
                           zFract="0.28687624"/>
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                           xFract="-0.01611493"
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                           yFract="0.25156754"
                           z3="8.36937"
                           zFract="0.37665932"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0000"
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                           xFract="0.01030924"
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                           yFract="0.25089218"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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>
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                  <atomArray>
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                           x3="2.13724"
                           xFract="0.25322749"
                           y3="2.17054"
                           yFract="0.25717299"
                           z3="9.7094"
                           zFract="0.4369667"/>
                     <atom elementType="Ni"
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                           x3="4.30063"
                           xFract="0.50955332"
                           y3="2.13744"
                           yFract="0.25325118"
                           z3="8.34991"
                           zFract="0.37578353"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21231"
                           xFract="0.49908886"
                           y3="-0.01651"
                           yFract="-0.00195616"
                           z3="6.33474"
                           zFract="0.28509181"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01503"
                           xFract="0.00178081"
                           y3="6.3290"
                           yFract="0.74988152"
                           z3="4.19769"
                           zFract="0.18891494"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11865"
                           xFract="0.25102488"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="4.19014"
                           zFract="0.18857516"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14073"
                           xFract="0.253641"
                           y3="4.33781"
                           yFract="0.51395853"
                           z3="8.3697"
                           zFract="0.37667417"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32728"
                           xFract="0.74967773"
                           y3="-0.02026"
                           yFract="-0.00240047"
                           z3="8.44106"
                           zFract="0.37988569"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00319"
                           xFract="0.00037796"
                           y3="2.10673"
                           yFract="0.24961256"
                           z3="4.20873"
                           zFract="0.18941179"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.05722"
                           xFract="-0.00677962"
                           y3="6.31347"
                           yFract="0.74804147"
                           z3="8.43472"
                           zFract="0.37960036"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02203"
                           xFract="-0.00261019"
                           y3="4.21779"
                           yFract="0.49973815"
                           z3="6.34669"
                           zFract="0.28562961"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21219"
                           xFract="0.49907464"
                           y3="6.34968"
                           yFract="0.75233175"
                           z3="4.16569"
                           zFract="0.1874748"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1413"
                           xFract="0.25370853"
                           y3="6.31883"
                           yFract="0.74867654"
                           z3="6.28138"
                           zFract="0.28269037"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21731"
                           xFract="0.49968128"
                           y3="2.09392"
                           yFract="0.24809479"
                           z3="4.20797"
                           zFract="0.18937759"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.15375"
                           xFract="0.25518365"
                           y3="-0.06708"
                           yFract="-0.00794787"
                           z3="8.35084"
                           zFract="0.37582538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24612"
                           xFract="0.50309479"
                           y3="6.31259"
                           yFract="0.7479372"
                           z3="8.58669"
                           zFract="0.38643969"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12334"
                           xFract="0.25158057"
                           y3="2.13328"
                           yFract="0.25275829"
                           z3="6.21914"
                           zFract="0.27988929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24202"
                           xFract="0.502609"
                           y3="4.24571"
                           yFract="0.50304621"
                           z3="6.37885"
                           zFract="0.28707696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30617"
                           xFract="0.74717654"
                           y3="4.2470"
                           yFract="0.50319905"
                           z3="8.58315"
                           zFract="0.38628038"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31067"
                           xFract="0.74770972"
                           y3="2.14384"
                           yFract="0.25400948"
                           z3="6.34182"
                           zFract="0.28541044"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00198"
                           xFract="0.0002346"
                           y3="-0.01179"
                           yFract="-0.00139692"
                           z3="6.31258"
                           zFract="0.28409451"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33465"
                           xFract="0.75055095"
                           y3="4.22184"
                           yFract="0.50021801"
                           z3="4.19455"
                           zFract="0.18877363"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31504"
                           xFract="0.74822749"
                           y3="0.00028"
                           yFract="0.00003318"
                           z3="4.22564"
                           zFract="0.19017282"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10672"
                           xFract="0.24961137"
                           y3="4.22253"
                           yFract="0.50029976"
                           z3="4.19165"
                           zFract="0.18864311"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.28432"
                           xFract="0.74458768"
                           y3="6.28528"
                           yFract="0.74470142"
                           z3="6.37379"
                           zFract="0.28684923"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.13265"
                           xFract="-0.01571682"
                           y3="2.12144"
                           yFract="0.25135545"
                           z3="8.36727"
                           zFract="0.37656481"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0993"
                           xFract="0.0117654"
                           y3="2.11488"
                           yFract="0.2505782"
                           z3="6.29132"
                           zFract="0.28313771"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14129"
                           xFract="0.25370735"
                           y3="-0.01513"
                           yFract="-0.00179265"
                           z3="6.3287"
                           zFract="0.28481998"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a24 a62" order="S"/>
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                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a26 a65" order="S"/>
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                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a28 a79" order="S"/>
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                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a33 a47" order="S"/>
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                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.14091"
                           xFract="0.25366232"
                           y3="2.17865"
                           yFract="0.25813389"
                           z3="9.75944"
                           zFract="0.43921872"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28926"
                           xFract="0.50820616"
                           y3="2.1325"
                           yFract="0.25266588"
                           z3="8.35187"
                           zFract="0.37587174"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21273"
                           xFract="0.49913863"
                           y3="-0.01578"
                           yFract="-0.00186967"
                           z3="6.33292"
                           zFract="0.2850099"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00924"
                           xFract="0.00109479"
                           y3="6.33334"
                           yFract="0.75039573"
                           z3="4.20002"
                           zFract="0.1890198"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11329"
                           xFract="0.25038981"
                           y3="0.01122"
                           yFract="0.00132938"
                           z3="4.18482"
                           zFract="0.18833573"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14031"
                           xFract="0.25359123"
                           y3="4.33329"
                           yFract="0.51342299"
                           z3="8.38534"
                           zFract="0.37737804"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32767"
                           xFract="0.74972393"
                           y3="-0.01232"
                           yFract="-0.00145972"
                           z3="8.4528"
                           zFract="0.38041404"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00644"
                           xFract="0.00076303"
                           y3="2.10254"
                           yFract="0.24911611"
                           z3="4.20315"
                           zFract="0.18916067"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.0527"
                           xFract="-0.00624408"
                           y3="6.3178"
                           yFract="0.7485545"
                           z3="8.44174"
                           zFract="0.37991629"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0225"
                           xFract="-0.00266588"
                           y3="4.2181"
                           yFract="0.49977488"
                           z3="6.35142"
                           zFract="0.28584248"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2153"
                           xFract="0.49944313"
                           y3="6.35285"
                           yFract="0.75270735"
                           z3="4.16485"
                           zFract="0.18743699"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14129"
                           xFract="0.25370735"
                           y3="6.3207"
                           yFract="0.7488981"
                           z3="6.28486"
                           zFract="0.28284698"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21348"
                           xFract="0.49922749"
                           y3="2.09374"
                           yFract="0.24807346"
                           z3="4.20609"
                           zFract="0.18929298"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1556"
                           xFract="0.25540284"
                           y3="-0.0548"
                           yFract="-0.00649289"
                           z3="8.3571"
                           zFract="0.37610711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24185"
                           xFract="0.50258886"
                           y3="6.31451"
                           yFract="0.74816469"
                           z3="8.60188"
                           zFract="0.38712331"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12072"
                           xFract="0.25127014"
                           y3="2.13375"
                           yFract="0.25281398"
                           z3="6.21447"
                           zFract="0.27967912"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24711"
                           xFract="0.50321209"
                           y3="4.24947"
                           yFract="0.50349171"
                           z3="6.38171"
                           zFract="0.28720567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30506"
                           xFract="0.74704502"
                           y3="4.24439"
                           yFract="0.50288981"
                           z3="8.60327"
                           zFract="0.38718587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30566"
                           xFract="0.74711611"
                           y3="2.14526"
                           yFract="0.25417773"
                           z3="6.34796"
                           zFract="0.28568677"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00144"
                           xFract="-0.00017062"
                           y3="-0.01527"
                           yFract="-0.00180924"
                           z3="6.31241"
                           zFract="0.28408686"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33601"
                           xFract="0.75071209"
                           y3="4.22548"
                           yFract="0.50064929"
                           z3="4.19173"
                           zFract="0.18864671"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31683"
                           xFract="0.74843957"
                           y3="-0.00301"
                           yFract="-0.00035664"
                           z3="4.23259"
                           zFract="0.1904856"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10737"
                           xFract="0.24968839"
                           y3="4.21752"
                           yFract="0.49970616"
                           z3="4.18959"
                           zFract="0.18855041"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.27549"
                           xFract="0.74354147"
                           y3="6.28389"
                           yFract="0.74453673"
                           z3="6.37324"
                           zFract="0.28682448"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.1283"
                           xFract="-0.01520142"
                           y3="2.11914"
                           yFract="0.25108294"
                           z3="8.36476"
                           zFract="0.37645185"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11512"
                           xFract="0.01363981"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="6.29369"
                           zFract="0.28324437"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1343"
                           xFract="0.25287915"
                           y3="-0.01195"
                           yFract="-0.00141588"
                           z3="6.32284"
                           zFract="0.28455626"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01899"
                           xFract="0.00225"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="4.19647"
                           zFract="0.18886004"/>
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                           id="a48"
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                           xFract="-0.00021564"
                           y3="0.01696"
                           yFract="0.00200948"
                           z3="8.53659"
                           zFract="0.38418497"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25012678"
                           y3="2.05315"
                           yFract="0.24326422"
                           z3="4.08266"
                           zFract="0.18373807"/>
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                           xFract="0.25782701"
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                           yFract="0.24354502"
                           z3="8.7654"
                           zFract="0.39448245"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.48474763"
                           y3="1.96087"
                           yFract="0.23233057"
                           z3="6.33543"
                           zFract="0.28512286"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74553673"
                           y3="0.00023"
                           yFract="0.00002725"
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                           zFract="0.28861071"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49588863"
                           y3="0.01211"
                           yFract="0.00143483"
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                           zFract="0.19162601"/>
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                           xFract="0.50634953"
                           y3="0.05714"
                           yFract="0.00677014"
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                           zFract="0.37773762"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32685"
                           xFract="0.74962678"
                           y3="2.06078"
                           yFract="0.24416825"
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                           zFract="0.19032313"/>
                     <atom elementType="O"
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                           x3="6.25675"
                           xFract="0.74132109"
                           y3="2.07598"
                           yFract="0.24596919"
                           z3="8.5501"
                           zFract="0.38479298"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.14595"
                           xFract="0.25425948"
                           y3="2.18486"
                           yFract="0.25886967"
                           z3="9.79498"
                           zFract="0.44081818"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.27908"
                           xFract="0.5070"
                           y3="2.12632"
                           yFract="0.25193365"
                           z3="8.35542"
                           zFract="0.3760315"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21297"
                           xFract="0.49916706"
                           y3="-0.01427"
                           yFract="-0.00169076"
                           z3="6.33056"
                           zFract="0.28490369"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00259"
                           xFract="0.00030687"
                           y3="6.33814"
                           yFract="0.75096445"
                           z3="4.20243"
                           zFract="0.18912826"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10675"
                           xFract="0.24961493"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="4.1792"
                           zFract="0.18808281"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13966"
                           xFract="0.25351422"
                           y3="4.32838"
                           yFract="0.51284123"
                           z3="8.40425"
                           zFract="0.37822907"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32715"
                           xFract="0.74966232"
                           y3="-0.00165"
                           yFract="-0.0001955"
                           z3="8.46591"
                           zFract="0.38100405"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01003"
                           xFract="0.00118839"
                           y3="2.09782"
                           yFract="0.24855687"
                           z3="4.19759"
                           zFract="0.18891044"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04596"
                           xFract="-0.0054455"
                           y3="6.32307"
                           yFract="0.74917891"
                           z3="8.44986"
                           zFract="0.38028173"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02284"
                           xFract="-0.00270616"
                           y3="4.21828"
                           yFract="0.49979621"
                           z3="6.3558"
                           zFract="0.2860396"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21872"
                           xFract="0.49984834"
                           y3="6.35616"
                           yFract="0.75309953"
                           z3="4.16604"
                           zFract="0.18749055"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14105"
                           xFract="0.25367891"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="6.29074"
                           zFract="0.28311161"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20901"
                           xFract="0.49869787"
                           y3="2.09397"
                           yFract="0.24810071"
                           z3="4.2041"
                           zFract="0.18920342"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.15744"
                           xFract="0.25562085"
                           y3="-0.04162"
                           yFract="-0.00493128"
                           z3="8.36456"
                           zFract="0.37644284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23556"
                           xFract="0.5018436"
                           y3="6.31732"
                           yFract="0.74849763"
                           z3="8.61807"
                           zFract="0.38785194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1172"
                           xFract="0.25085308"
                           y3="2.13317"
                           yFract="0.25274526"
                           z3="6.21091"
                           zFract="0.2795189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25324"
                           xFract="0.50393839"
                           y3="4.25334"
                           yFract="0.50395024"
                           z3="6.3850"
                           zFract="0.28735374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30413"
                           xFract="0.74693483"
                           y3="4.23967"
                           yFract="0.50233057"
                           z3="8.62555"
                           zFract="0.38818857"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29978"
                           xFract="0.74641943"
                           y3="2.14634"
                           yFract="0.25430569"
                           z3="6.35673"
                           zFract="0.28608146"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00608"
                           xFract="-0.00072038"
                           y3="-0.01901"
                           yFract="-0.00225237"
                           z3="6.31202"
                           zFract="0.28406931"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33784"
                           xFract="0.75092891"
                           y3="4.22951"
                           yFract="0.50112678"
                           z3="4.18969"
                           zFract="0.18855491"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="-0.00637"
                           yFract="-0.00075474"
                           z3="4.24067"
                           zFract="0.19084923"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10808"
                           xFract="0.24977251"
                           y3="4.21161"
                           yFract="0.49900592"
                           z3="4.18739"
                           zFract="0.1884514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26607"
                           xFract="0.74242536"
                           y3="6.28321"
                           yFract="0.74445616"
                           z3="6.37315"
                           zFract="0.28682043"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.12377"
                           xFract="-0.01466469"
                           y3="2.11679"
                           yFract="0.2508045"
                           z3="8.36263"
                           zFract="0.37635599"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.13142"
                           xFract="0.01557109"
                           y3="2.1094"
                           yFract="0.24992891"
                           z3="6.29839"
                           zFract="0.2834559"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12564"
                           xFract="0.25185308"
                           y3="-0.00806"
                           yFract="-0.00095498"
                           z3="6.31809"
                           zFract="0.28434248"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01704"
                           xFract="0.00201896"
                           y3="0.00231"
                           yFract="0.0002737"
                           z3="4.19799"
                           zFract="0.18892844"/>
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                           id="a48"
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                           xFract="-0.00062796"
                           y3="0.01502"
                           yFract="0.00177962"
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                           zFract="0.38409856"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24292417"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25436493"
                           y3="2.1854"
                           yFract="0.25893365"
                           z3="9.8022"
                           zFract="0.44114311"/>
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                           xFract="0.50716469"
                           y3="2.12604"
                           yFract="0.25190047"
                           z3="8.3563"
                           zFract="0.37607111"/>
                     <atom elementType="Ni"
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                           x3="4.21227"
                           xFract="0.49908412"
                           y3="-0.01418"
                           yFract="-0.00168009"
                           z3="6.32958"
                           zFract="0.28485959"/>
                     <atom elementType="Ni"
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                           x3="0.0029"
                           xFract="0.0003436"
                           y3="6.33779"
                           yFract="0.75092299"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="Ni"
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                           x3="2.10653"
                           xFract="0.24958886"
                           y3="0.01675"
                           yFract="0.0019846"
                           z3="4.1795"
                           zFract="0.18809631"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.13977"
                           xFract="0.25352725"
                           y3="4.32831"
                           yFract="0.51283294"
                           z3="8.40531"
                           zFract="0.37827678"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3264"
                           xFract="0.74957346"
                           y3="-0.00049"
                           yFract="-0.00005806"
                           z3="8.46647"
                           zFract="0.38102925"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00943"
                           xFract="0.0011173"
                           y3="2.09797"
                           yFract="0.24857464"
                           z3="4.19854"
                           zFract="0.1889532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04509"
                           xFract="-0.00534242"
                           y3="6.32372"
                           yFract="0.74925592"
                           z3="8.45049"
                           zFract="0.38031008"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02262"
                           xFract="-0.00268009"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="6.35539"
                           zFract="0.28602115"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21824"
                           xFract="0.49979147"
                           y3="6.35615"
                           yFract="0.75309834"
                           z3="4.16748"
                           zFract="0.18755536"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14114"
                           xFract="0.25368957"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="6.29203"
                           zFract="0.28316967"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20938"
                           xFract="0.49874171"
                           y3="2.09426"
                           yFract="0.24813507"
                           z3="4.2043"
                           zFract="0.18921242"/>
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                           id="a21"
                           x3="2.15736"
                           xFract="0.25561137"
                           y3="-0.04052"
                           yFract="-0.00480095"
                           z3="8.36522"
                           zFract="0.37647255"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23454"
                           xFract="0.50172275"
                           y3="6.31812"
                           yFract="0.74859242"
                           z3="8.61917"
                           zFract="0.38790144"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="2.13225"
                           yFract="0.25263626"
                           z3="6.21326"
                           zFract="0.27962466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25397"
                           xFract="0.50402488"
                           y3="4.25332"
                           yFract="0.50394787"
                           z3="6.38564"
                           zFract="0.28738254"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30439"
                           xFract="0.74696564"
                           y3="4.2383"
                           yFract="0.50216825"
                           z3="8.6277"
                           zFract="0.38828533"/>
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                           id="a31"
                           x3="6.29886"
                           xFract="0.74631043"
                           y3="2.1463"
                           yFract="0.25430095"
                           z3="6.35889"
                           zFract="0.28617867"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00705"
                           xFract="-0.00083531"
                           y3="-0.01922"
                           yFract="-0.00227725"
                           z3="6.3123"
                           zFract="0.28408191"/>
                     <atom elementType="Zn"
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                           x3="6.33831"
                           xFract="0.7509846"
                           y3="4.22923"
                           yFract="0.5010936"
                           z3="4.19043"
                           zFract="0.18858821"/>
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                           x3="6.31971"
                           xFract="0.74878081"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="4.24137"
                           zFract="0.19088074"/>
                     <atom elementType="Zn"
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                           x3="2.10807"
                           xFract="0.24977133"
                           y3="4.21184"
                           yFract="0.49903318"
                           z3="4.18761"
                           zFract="0.1884613"/>
                     <atom elementType="Zn"
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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="6.26595"
                           xFract="0.74241114"
                           y3="6.28355"
                           yFract="0.74449645"
                           z3="6.37507"
                           zFract="0.28690684"/>
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                           xFract="-0.01463389"
                           y3="2.11674"
                           yFract="0.25079858"
                           z3="8.36317"
                           zFract="0.37638029"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.13128"
                           xFract="0.0155545"
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
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                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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>
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                           id="a1"
                           x3="2.15482"
                           xFract="0.25531043"
                           y3="2.1903"
                           yFract="0.25951422"
                           z3="9.86722"
                           zFract="0.44406931"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.29302"
                           xFract="0.50865166"
                           y3="2.12355"
                           yFract="0.25160545"
                           z3="8.36419"
                           zFract="0.37642619"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20594"
                           xFract="0.49833412"
                           y3="-0.01337"
                           yFract="-0.00158412"
                           z3="6.32073"
                           zFract="0.2844613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="6.33462"
                           yFract="0.75054739"
                           z3="4.20255"
                           zFract="0.18913366"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10452"
                           xFract="0.24935071"
                           y3="0.00331"
                           yFract="0.00039218"
                           z3="4.18215"
                           zFract="0.18821557"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14075"
                           xFract="0.25364336"
                           y3="4.32768"
                           yFract="0.51275829"
                           z3="8.41486"
                           zFract="0.37870657"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31973"
                           xFract="0.74878318"
                           y3="0.00997"
                           yFract="0.00118128"
                           z3="8.4715"
                           zFract="0.38125563"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="2.09939"
                           yFract="0.24874289"
                           z3="4.20706"
                           zFract="0.18933663"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03726"
                           xFract="-0.00441469"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="8.45614"
                           zFract="0.38056436"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02072"
                           xFract="-0.00245498"
                           y3="4.21832"
                           yFract="0.49980095"
                           z3="6.35174"
                           zFract="0.28585689"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21393"
                           xFract="0.49928081"
                           y3="6.3560"
                           yFract="0.75308057"
                           z3="4.1804"
                           zFract="0.18813681"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14199"
                           xFract="0.25379028"
                           y3="6.32885"
                           yFract="0.74986374"
                           z3="6.30366"
                           zFract="0.28369307"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21269"
                           xFract="0.49913389"
                           y3="2.09691"
                           yFract="0.24844905"
                           z3="4.20609"
                           zFract="0.18929298"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.15661"
                           xFract="0.25552251"
                           y3="-0.03066"
                           yFract="-0.0036327"
                           z3="8.37116"
                           zFract="0.37673987"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22536"
                           xFract="0.50063507"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="8.62903"
                           zFract="0.38834518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11304"
                           xFract="0.25036019"
                           y3="2.12396"
                           yFract="0.25165403"
                           z3="6.23437"
                           zFract="0.28057471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26054"
                           xFract="0.50480332"
                           y3="4.25312"
                           yFract="0.50392417"
                           z3="6.39146"
                           zFract="0.28764446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3067"
                           xFract="0.74723934"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="8.64703"
                           zFract="0.38915527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29059"
                           xFract="0.74533057"
                           y3="2.14594"
                           yFract="0.25425829"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01577"
                           xFract="-0.00186848"
                           y3="-0.0211"
                           yFract="-0.0025"
                           z3="6.31482"
                           zFract="0.28419532"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34252"
                           xFract="0.75148341"
                           y3="4.22672"
                           yFract="0.50079621"
                           z3="4.19707"
                           zFract="0.18888704"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32221"
                           xFract="0.74907701"
                           y3="0.00114"
                           yFract="0.00013507"
                           z3="4.24759"
                           zFract="0.19116067"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10801"
                           xFract="0.24976422"
                           y3="4.21392"
                           yFract="0.49927962"
                           z3="4.18963"
                           zFract="0.18855221"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26483"
                           xFract="0.74227844"
                           y3="6.28668"
                           yFract="0.7448673"
                           z3="6.39235"
                           zFract="0.28768452"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.12111"
                           xFract="-0.01434953"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="8.36805"
                           zFract="0.37659991"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12998"
                           xFract="0.01540047"
                           y3="2.11766"
                           yFract="0.25090758"
                           z3="6.31652"
                           zFract="0.28427183"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11367"
                           xFract="0.25043483"
                           y3="-0.00564"
                           yFract="-0.00066825"
                           z3="6.33529"
                           zFract="0.28511656"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0081"
                           xFract="0.00095972"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="4.19267"
                           zFract="0.18868902"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00178"
                           xFract="0.0002109"
                           y3="0.01523"
                           yFract="0.0018045"
                           z3="8.53442"
                           zFract="0.38408731"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2497737"
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                           yFract="0.2435936"
                           z3="4.09947"
                           zFract="0.1844946"/>
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                           xFract="0.25835664"
                           y3="2.04953"
                           yFract="0.24283531"
                           z3="8.90064"
                           zFract="0.40056886"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.07152"
                           xFract="0.48240758"
                           y3="1.93566"
                           yFract="0.2293436"
                           z3="6.33997"
                           zFract="0.28532718"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74822986"
                           y3="0.0171"
                           yFract="0.00202607"
                           z3="6.42217"
                           zFract="0.28902655"/>
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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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                           xFract="0.49667062"
                           y3="0.00517"
                           yFract="0.00061256"
                           z3="4.24659"
                           zFract="0.19111566"/>
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                           xFract="0.50550948"
                           y3="0.04074"
                           yFract="0.00482701"
                           z3="8.37619"
                           zFract="0.37696625"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1588"
                           xFract="0.25578199"
                           y3="2.19274"
                           yFract="0.25980332"
                           z3="9.89963"
                           zFract="0.4455279"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.29928"
                           xFract="0.50939336"
                           y3="2.12231"
                           yFract="0.25145853"
                           z3="8.36812"
                           zFract="0.37660306"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20278"
                           xFract="0.49795972"
                           y3="-0.01297"
                           yFract="-0.00153673"
                           z3="6.31631"
                           zFract="0.28426238"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0070"
                           xFract="0.00082938"
                           y3="6.33304"
                           yFract="0.75036019"
                           z3="4.2026"
                           zFract="0.18913591"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10352"
                           xFract="0.24923223"
                           y3="-0.00339"
                           yFract="-0.00040166"
                           z3="4.18347"
                           zFract="0.18827498"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14124"
                           xFract="0.25370142"
                           y3="4.32737"
                           yFract="0.51272156"
                           z3="8.41962"
                           zFract="0.37892079"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3164"
                           xFract="0.74838863"
                           y3="0.01519"
                           yFract="0.00179976"
                           z3="8.47401"
                           zFract="0.38136859"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00134"
                           xFract="0.00015877"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="4.2113"
                           zFract="0.18952745"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03335"
                           xFract="-0.00395142"
                           y3="6.33257"
                           yFract="0.7503045"
                           z3="8.45895"
                           zFract="0.38069082"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01977"
                           xFract="-0.00234242"
                           y3="4.21834"
                           yFract="0.49980332"
                           z3="6.34992"
                           zFract="0.28577498"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21178"
                           xFract="0.49902607"
                           y3="6.35593"
                           yFract="0.75307227"
                           z3="4.18685"
                           zFract="0.18842709"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14241"
                           xFract="0.25384005"
                           y3="6.33127"
                           yFract="0.75015047"
                           z3="6.30946"
                           zFract="0.2839541"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21434"
                           xFract="0.49932938"
                           y3="2.09823"
                           yFract="0.24860545"
                           z3="4.20699"
                           zFract="0.18933348"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.15624"
                           xFract="0.25547867"
                           y3="-0.02574"
                           yFract="-0.00304976"
                           z3="8.37412"
                           zFract="0.37687309"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22078"
                           xFract="0.50009242"
                           y3="6.32896"
                           yFract="0.74987678"
                           z3="8.63395"
                           zFract="0.38856661"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11117"
                           xFract="0.25013863"
                           y3="2.11983"
                           yFract="0.25116469"
                           z3="6.2449"
                           zFract="0.2810486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26382"
                           xFract="0.50519194"
                           y3="4.25303"
                           yFract="0.50391351"
                           z3="6.39436"
                           zFract="0.28777498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30785"
                           xFract="0.74737559"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="8.65667"
                           zFract="0.38958911"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.28646"
                           xFract="0.74484123"
                           y3="2.14576"
                           yFract="0.25423697"
                           z3="6.38794"
                           zFract="0.28748605"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02012"
                           xFract="-0.00238389"
                           y3="-0.02204"
                           yFract="-0.00261137"
                           z3="6.31607"
                           zFract="0.28425158"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34462"
                           xFract="0.75173223"
                           y3="4.22546"
                           yFract="0.50064692"
                           z3="4.20038"
                           zFract="0.189036"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32346"
                           xFract="0.74922512"
                           y3="0.00451"
                           yFract="0.00053436"
                           z3="4.2507"
                           zFract="0.19130063"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="4.21496"
                           yFract="0.49940284"
                           z3="4.19064"
                           zFract="0.18859766"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26428"
                           xFract="0.74221327"
                           y3="6.28824"
                           yFract="0.74505213"
                           z3="6.40096"
                           zFract="0.28807201"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.11992"
                           xFract="-0.01420853"
                           y3="2.11604"
                           yFract="0.25071564"
                           z3="8.37049"
                           zFract="0.37670972"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12933"
                           xFract="0.01532346"
                           y3="2.12137"
                           yFract="0.25134716"
                           z3="6.32466"
                           zFract="0.28463816"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1083"
                           xFract="0.24979858"
                           y3="-0.00456"
                           yFract="-0.00054028"
                           z3="6.3430"
                           zFract="0.28546355"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00409"
                           xFract="0.0004846"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.19028"
                           zFract="0.18858146"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00495"
                           xFract="0.00058649"
                           y3="0.01533"
                           yFract="0.00181635"
                           z3="8.5343"
                           zFract="0.38408191"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2495545"
                           y3="2.05847"
                           yFract="0.24389455"
                           z3="4.10006"
                           zFract="0.18452115"/>
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                           xFract="0.25820616"
                           y3="2.04809"
                           yFract="0.24266469"
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                           zFract="0.40193969"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.48233175"
                           y3="1.93292"
                           yFract="0.22901896"
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                           zFract="0.28556301"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.22">
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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="0.25622038"
                           y3="2.19079"
                           yFract="0.25957227"
                           z3="9.91441"
                           zFract="0.44619307"/>
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                           xFract="0.50897749"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="8.37315"
                           zFract="0.37682943"/>
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                           xFract="0.49789692"
                           y3="-0.01287"
                           yFract="-0.00152488"
                           z3="6.31818"
                           zFract="0.28434653"/>
                     <atom elementType="Ni"
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                           x3="0.00555"
                           xFract="0.00065758"
                           y3="6.33074"
                           yFract="0.75008768"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Ni"
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                           x3="2.10331"
                           xFract="0.24920735"
                           y3="-0.00071"
                           yFract="-0.00008412"
                           z3="4.18586"
                           zFract="0.18838254"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.14123"
                           xFract="0.25370024"
                           y3="4.32618"
                           yFract="0.51258057"
                           z3="8.42337"
                           zFract="0.37908956"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31543"
                           xFract="0.7482737"
                           y3="0.01142"
                           yFract="0.00135308"
                           z3="8.47281"
                           zFract="0.38131458"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00117"
                           xFract="0.00013863"
                           y3="2.10137"
                           yFract="0.24897749"
                           z3="4.21545"
                           zFract="0.18971422"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03463"
                           xFract="-0.00410308"
                           y3="6.33184"
                           yFract="0.75021801"
                           z3="8.46069"
                           zFract="0.38076913"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0199"
                           xFract="-0.00235782"
                           y3="4.2190"
                           yFract="0.49988152"
                           z3="6.35237"
                           zFract="0.28588524"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21313"
                           xFract="0.49918602"
                           y3="6.35233"
                           yFract="0.75264573"
                           z3="4.18578"
                           zFract="0.18837894"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14201"
                           xFract="0.25379265"
                           y3="6.33242"
                           yFract="0.75028673"
                           z3="6.31398"
                           zFract="0.28415752"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.21381"
                           xFract="0.49926659"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="4.20925"
                           zFract="0.18943519"/>
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                           x3="2.15386"
                           xFract="0.25519668"
                           y3="-0.02241"
                           yFract="-0.00265521"
                           z3="8.38131"
                           zFract="0.37719667"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.22139"
                           xFract="0.50016469"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="8.63417"
                           zFract="0.38857651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11227"
                           xFract="0.25026896"
                           y3="2.11912"
                           yFract="0.25108057"
                           z3="6.25392"
                           zFract="0.28145455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.26407"
                           xFract="0.50522156"
                           y3="4.25249"
                           yFract="0.50384953"
                           z3="6.39363"
                           zFract="0.28774212"/>
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                           id="a30"
                           x3="6.31091"
                           xFract="0.74773815"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="8.66037"
                           zFract="0.38975563"/>
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                           x3="6.28518"
                           xFract="0.74468957"
                           y3="2.14602"
                           yFract="0.25426777"
                           z3="6.39153"
                           zFract="0.28764761"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00242773"
                           y3="-0.02318"
                           yFract="-0.00274645"
                           z3="6.31751"
                           zFract="0.28431638"/>
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                           xFract="0.75160308"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.20166"
                           zFract="0.18909361"/>
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                           xFract="0.74922038"
                           y3="0.00338"
                           yFract="0.00040047"
                           z3="4.24938"
                           zFract="0.19124122"/>
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                           xFract="0.249891"
                           y3="4.21496"
                           yFract="0.49940284"
                           z3="4.19296"
                           zFract="0.18870207"/>
                     <atom elementType="Zn"
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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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                           xFract="0.74241232"
                           y3="6.28695"
                           yFract="0.74489929"
                           z3="6.41021"
                           zFract="0.2884883"/>
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                           x3="-0.1147"
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                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.16888"
                           xFract="0.2569763"
                           y3="2.18771"
                           yFract="0.25920735"
                           z3="9.94238"
                           zFract="0.44745185"/>
                     <atom elementType="Ni"
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                           x3="4.28963"
                           xFract="0.50825"
                           y3="2.12752"
                           yFract="0.25207583"
                           z3="8.3819"
                           zFract="0.37722322"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20139"
                           xFract="0.49779502"
                           y3="-0.01259"
                           yFract="-0.00149171"
                           z3="6.32152"
                           zFract="0.28449685"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00303"
                           xFract="0.000359"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="4.20365"
                           zFract="0.18918317"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10296"
                           xFract="0.24916588"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="4.18999"
                           zFract="0.18856841"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14125"
                           xFract="0.25370261"
                           y3="4.32415"
                           yFract="0.51234005"
                           z3="8.43002"
                           zFract="0.37938884"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31385"
                           xFract="0.74808649"
                           y3="0.00494"
                           yFract="0.00058531"
                           z3="8.47076"
                           zFract="0.38122232"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00097"
                           xFract="0.00011493"
                           y3="2.10354"
                           yFract="0.2492346"
                           z3="4.22253"
                           zFract="0.19003285"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03686"
                           xFract="-0.0043673"
                           y3="6.3305"
                           yFract="0.75005924"
                           z3="8.46373"
                           zFract="0.38090594"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02014"
                           xFract="-0.00238626"
                           y3="4.22006"
                           yFract="0.50000711"
                           z3="6.35678"
                           zFract="0.28608371"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21548"
                           xFract="0.49946445"
                           y3="6.34624"
                           yFract="0.75192417"
                           z3="4.18394"
                           zFract="0.18829613"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14132"
                           xFract="0.2537109"
                           y3="6.33438"
                           yFract="0.75051896"
                           z3="6.32174"
                           zFract="0.28450675"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21285"
                           xFract="0.49915284"
                           y3="2.10322"
                           yFract="0.24919668"
                           z3="4.21316"
                           zFract="0.18961116"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14969"
                           xFract="0.25470261"
                           y3="-0.01682"
                           yFract="-0.00199289"
                           z3="8.39383"
                           zFract="0.37776013"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22241"
                           xFract="0.50028555"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="8.63446"
                           zFract="0.38858956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11405"
                           xFract="0.25047986"
                           y3="2.11804"
                           yFract="0.25095261"
                           z3="6.26934"
                           zFract="0.28214851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26435"
                           xFract="0.50525474"
                           y3="4.25159"
                           yFract="0.50374289"
                           z3="6.3924"
                           zFract="0.28768677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31619"
                           xFract="0.74836374"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="8.66664"
                           zFract="0.3900378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.28314"
                           xFract="0.74444787"
                           y3="2.14645"
                           yFract="0.25431872"
                           z3="6.39757"
                           zFract="0.28791944"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02102"
                           xFract="-0.00249052"
                           y3="-0.02507"
                           yFract="-0.00297038"
                           z3="6.32001"
                           zFract="0.28442889"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34163"
                           xFract="0.75137796"
                           y3="4.22589"
                           yFract="0.50069787"
                           z3="4.20387"
                           zFract="0.18919307"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32331"
                           xFract="0.74920735"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.24705"
                           zFract="0.19113636"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1109"
                           xFract="0.25010664"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="4.19696"
                           zFract="0.18888209"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26881"
                           xFract="0.74275"
                           y3="6.28471"
                           yFract="0.74463389"
                           z3="6.42598"
                           zFract="0.28919802"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.10566"
                           xFract="-0.01251896"
                           y3="2.11734"
                           yFract="0.25086967"
                           z3="8.39383"
                           zFract="0.37776013"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11984"
                           xFract="0.01419905"
                           y3="2.13181"
                           yFract="0.25258412"
                           z3="6.33125"
                           zFract="0.28493474"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10015"
                           xFract="0.24883294"
                           y3="-0.00433"
                           yFract="-0.00051303"
                           z3="6.35692"
                           zFract="0.28609001"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00164"
                           xFract="0.00019431"
                           y3="0.00471"
                           yFract="0.00055806"
                           z3="4.19705"
                           zFract="0.18888614"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00678"
                           xFract="0.00080332"
                           y3="0.01985"
                           yFract="0.0023519"
                           z3="8.53882"
                           zFract="0.38428533"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10448"
                           xFract="0.24934597"
                           y3="2.06187"
                           yFract="0.24429739"
                           z3="4.10727"
                           zFract="0.18484563"/>
                     <atom elementType="O"
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                           x3="2.17458"
                           xFract="0.25765166"
                           y3="2.05368"
                           yFract="0.24332701"
                           z3="8.99317"
                           zFract="0.40473312"/>
                     <atom elementType="O"
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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="4.07397"
                           xFract="0.48269787"
                           y3="1.93812"
                           yFract="0.22963507"
                           z3="6.35869"
                           zFract="0.28616967"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31998"
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                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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="H"
                           id="a1"
                           x3="2.17851"
                           xFract="0.2581173"
                           y3="2.18521"
                           yFract="0.25891114"
                           z3="10.0037"
                           zFract="0.45021152"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.27972"
                           xFract="0.50707583"
                           y3="2.13353"
                           yFract="0.25278791"
                           z3="8.39595"
                           zFract="0.37785554"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20051"
                           xFract="0.49769076"
                           y3="-0.01147"
                           yFract="-0.001359"
                           z3="6.32757"
                           zFract="0.28476913"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00096"
                           xFract="-0.00011374"
                           y3="6.32149"
                           yFract="0.74899171"
                           z3="4.20508"
                           zFract="0.18924752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10248"
                           xFract="0.249109"
                           y3="0.01205"
                           yFract="0.00142773"
                           z3="4.19645"
                           zFract="0.18885914"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14148"
                           xFract="0.25372986"
                           y3="4.3213"
                           yFract="0.51200237"
                           z3="8.44158"
                           zFract="0.37990909"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31204"
                           xFract="0.74787204"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="8.4677"
                           zFract="0.38108461"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00139"
                           xFract="0.00016469"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="4.23288"
                           zFract="0.19049865"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04036"
                           xFract="-0.00478199"
                           y3="6.32792"
                           yFract="0.74975355"
                           z3="8.46873"
                           zFract="0.38113096"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02074"
                           xFract="-0.00245735"
                           y3="4.22118"
                           yFract="0.50013981"
                           z3="6.36482"
                           zFract="0.28644554"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21919"
                           xFract="0.49990403"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="4.18111"
                           zFract="0.18816877"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14038"
                           xFract="0.25359953"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="6.33349"
                           zFract="0.28503555"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21088"
                           xFract="0.49891943"
                           y3="2.1075"
                           yFract="0.24970379"
                           z3="4.21921"
                           zFract="0.18988344"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14285"
                           xFract="0.25389218"
                           y3="-0.00947"
                           yFract="-0.00112204"
                           z3="8.41391"
                           zFract="0.37866382"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22365"
                           xFract="0.50043246"
                           y3="6.3408"
                           yFract="0.75127962"
                           z3="8.63427"
                           zFract="0.38858101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11586"
                           xFract="0.25069431"
                           y3="2.1174"
                           yFract="0.25087678"
                           z3="6.29196"
                           zFract="0.28316652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2636"
                           xFract="0.50516588"
                           y3="4.25053"
                           yFract="0.5036173"
                           z3="6.3908"
                           zFract="0.28761476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32425"
                           xFract="0.74931872"
                           y3="4.2238"
                           yFract="0.50045024"
                           z3="8.67537"
                           zFract="0.39043069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.28145"
                           xFract="0.74424763"
                           y3="2.14686"
                           yFract="0.2543673"
                           z3="6.40569"
                           zFract="0.28828488"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02106"
                           xFract="-0.00249526"
                           y3="-0.02737"
                           yFract="-0.00324289"
                           z3="6.32391"
                           zFract="0.28460441"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33866"
                           xFract="0.75102607"
                           y3="4.22673"
                           yFract="0.50079739"
                           z3="4.2073"
                           zFract="0.18934743"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32276"
                           xFract="0.74914218"
                           y3="-0.00229"
                           yFract="-0.00027133"
                           z3="4.24312"
                           zFract="0.1909595"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1132"
                           xFract="0.25037915"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="4.20312"
                           zFract="0.18915932"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.27266"
                           xFract="0.74320616"
                           y3="6.28103"
                           yFract="0.74419787"
                           z3="6.44869"
                           zFract="0.29022007"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.09147"
                           xFract="-0.01083768"
                           y3="2.11887"
                           yFract="0.25105095"
                           z3="8.41753"
                           zFract="0.37882673"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11164"
                           xFract="0.01322749"
                           y3="2.1414"
                           yFract="0.25372038"
                           z3="6.33791"
                           zFract="0.28523447"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09331"
                           xFract="0.24802251"
                           y3="-0.00311"
                           yFract="-0.00036848"
                           z3="6.37036"
                           zFract="0.28669487"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00034"
                           xFract="0.00004028"
                           y3="0.00653"
                           yFract="0.0007737"
                           z3="4.20463"
                           zFract="0.18922727"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00757"
                           xFract="0.00089692"
                           y3="0.02406"
                           yFract="0.00285071"
                           z3="8.54377"
                           zFract="0.3845081"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24922393"
                           y3="2.06544"
                           yFract="0.24472038"
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                           xFract="0.25710782"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.23021682"
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                           xFract="0.2500"
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                           yFract="0.5009455"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.27">
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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="0.25786493"
                           y3="2.18577"
                           yFract="0.25897749"
                           z3="9.9901"
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                           xFract="0.50733649"
                           y3="2.1322"
                           yFract="0.25263033"
                           z3="8.39283"
                           zFract="0.37771512"/>
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                           yFract="-0.00138863"
                           z3="6.32623"
                           zFract="0.28470882"/>
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                           x3="-0.00007"
                           xFract="-0.00000829"
                           y3="6.32268"
                           yFract="0.7491327"
                           z3="4.20476"
                           zFract="0.18923312"/>
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                           y3="0.01027"
                           yFract="0.00121682"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.14143"
                           xFract="0.25372393"
                           y3="4.32194"
                           yFract="0.5120782"
                           z3="8.43902"
                           zFract="0.37979388"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="-0.00273"
                           yFract="-0.00032346"
                           z3="8.46838"
                           zFract="0.38111521"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0013"
                           xFract="0.00015403"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="4.23058"
                           zFract="0.19039514"/>
                     <atom elementType="Mg"
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                           x3="-0.03959"
                           xFract="-0.00469076"
                           y3="6.32849"
                           yFract="0.74982109"
                           z3="8.46762"
                           zFract="0.38108101"/>
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                           y3="4.22093"
                           yFract="0.50011019"
                           z3="6.36304"
                           zFract="0.28636544"/>
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                           x3="4.21837"
                           xFract="0.49980687"
                           y3="6.33965"
                           yFract="0.75114336"
                           z3="4.18174"
                           zFract="0.18819712"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.25362441"
                           y3="6.33655"
                           yFract="0.75077607"
                           z3="6.33088"
                           zFract="0.28491809"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21132"
                           xFract="0.49897156"
                           y3="2.10656"
                           yFract="0.24959242"
                           z3="4.21787"
                           zFract="0.18982313"/>
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                           xFract="0.25407227"
                           y3="-0.0111"
                           yFract="-0.00131517"
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                           zFract="0.3784631"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22338"
                           xFract="0.50040047"
                           y3="6.3396"
                           yFract="0.75113744"
                           z3="8.63431"
                           zFract="0.38858281"/>
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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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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25064692"
                           y3="2.11754"
                           yFract="0.25089336"
                           z3="6.28694"
                           zFract="0.28294059"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26377"
                           xFract="0.50518602"
                           y3="4.25077"
                           yFract="0.50364573"
                           z3="6.39115"
                           zFract="0.28763051"/>
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                           x3="6.32246"
                           xFract="0.74910664"
                           y3="4.22328"
                           yFract="0.50038863"
                           z3="8.67343"
                           zFract="0.39034338"/>
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                           xFract="0.74429147"
                           y3="2.14677"
                           yFract="0.25435664"
                           z3="6.40389"
                           zFract="0.28820387"/>
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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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                           xFract="-0.00249408"
                           y3="-0.02686"
                           yFract="-0.00318246"
                           z3="6.32305"
                           zFract="0.28456571"/>
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                           xFract="0.75110427"
                           y3="4.22655"
                           yFract="0.50077607"
                           z3="4.20654"
                           zFract="0.18931323"/>
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                           y3="-0.00149"
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                           z3="4.24399"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.17777"
                           xFract="0.25802962"
                           y3="2.18452"
                           yFract="0.25882938"
                           z3="9.99633"
                           zFract="0.44987984"/>
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                           x3="4.28232"
                           xFract="0.50738389"
                           y3="2.13423"
                           yFract="0.25287085"
                           z3="8.39559"
                           zFract="0.37783933"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20076"
                           xFract="0.49772038"
                           y3="-0.00999"
                           yFract="-0.00118365"
                           z3="6.32758"
                           zFract="0.28476958"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="4.20576"
                           zFract="0.18927813"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1026"
                           xFract="0.24912322"
                           y3="0.01023"
                           yFract="0.00121209"
                           z3="4.19602"
                           zFract="0.18883978"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14211"
                           xFract="0.2538045"
                           y3="4.32264"
                           yFract="0.51216114"
                           z3="8.44382"
                           zFract="0.3800099"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31315"
                           xFract="0.74800355"
                           y3="-0.00155"
                           yFract="-0.00018365"
                           z3="8.46928"
                           zFract="0.38115572"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00217"
                           xFract="0.00025711"
                           y3="2.10617"
                           yFract="0.24954621"
                           z3="4.23103"
                           zFract="0.19041539"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03893"
                           xFract="-0.00461256"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="8.46929"
                           zFract="0.38115617"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02079"
                           xFract="-0.00246327"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="6.36576"
                           zFract="0.28648785"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21804"
                           xFract="0.49976777"
                           y3="6.3414"
                           yFract="0.75135071"
                           z3="4.18337"
                           zFract="0.18827048"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14087"
                           xFract="0.25365758"
                           y3="6.33678"
                           yFract="0.75080332"
                           z3="6.33235"
                           zFract="0.28498425"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2105"
                           xFract="0.49887441"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="4.21852"
                           zFract="0.18985239"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14313"
                           xFract="0.25392536"
                           y3="-0.01308"
                           yFract="-0.00154976"
                           z3="8.41269"
                           zFract="0.37860891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22146"
                           xFract="0.50017299"
                           y3="6.33884"
                           yFract="0.75104739"
                           z3="8.63418"
                           zFract="0.38857696"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11317"
                           xFract="0.25037559"
                           y3="2.11867"
                           yFract="0.25102725"
                           z3="6.28821"
                           zFract="0.28299775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26174"
                           xFract="0.5049455"
                           y3="4.25136"
                           yFract="0.50371564"
                           z3="6.39267"
                           zFract="0.28769892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="4.22321"
                           yFract="0.50038033"
                           z3="8.6742"
                           zFract="0.39037804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.2841"
                           xFract="0.74456161"
                           y3="2.14615"
                           yFract="0.25428318"
                           z3="6.40414"
                           zFract="0.28821512"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02048"
                           xFract="-0.00242654"
                           y3="-0.02568"
                           yFract="-0.00304265"
                           z3="6.32374"
                           zFract="0.28459676"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33965"
                           xFract="0.75114336"
                           y3="4.22709"
                           yFract="0.50084005"
                           z3="4.20754"
                           zFract="0.18935824"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32233"
                           xFract="0.74909123"
                           y3="-0.00185"
                           yFract="-0.00021919"
                           z3="4.24387"
                           zFract="0.19099325"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11154"
                           xFract="0.25018246"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="4.20214"
                           zFract="0.18911521"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="6.27064"
                           xFract="0.74296682"
                           y3="6.28167"
                           yFract="0.7442737"
                           z3="6.4435"
                           zFract="0.2899865"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.09326"
                           xFract="-0.01104976"
                           y3="2.11919"
                           yFract="0.25108886"
                           z3="8.41591"
                           zFract="0.37875383"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.1148"
                           xFract="0.0136019"
                           y3="2.13936"
                           yFract="0.25347867"
                           z3="6.33938"
                           zFract="0.28530063"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09536"
                           xFract="0.2482654"
                           y3="-0.0012"
                           yFract="-0.00014218"
                           z3="6.36987"
                           zFract="0.28667282"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00178"
                           xFract="0.0002109"
                           y3="0.00607"
                           yFract="0.00071919"
                           z3="4.20459"
                           zFract="0.18922547"/>
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                           xFract="0.00072038"
                           y3="0.02291"
                           yFract="0.00271445"
                           z3="8.54434"
                           zFract="0.38453375"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24934716"
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                           yFract="0.24481517"
                           z3="4.1155"
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                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
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                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="H"
                           id="a1"
                           x3="2.18406"
                           xFract="0.25877488"
                           y3="2.1789"
                           yFract="0.25816351"
                           z3="10.02437"
                           zFract="0.45114176"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28412"
                           xFract="0.50759716"
                           y3="2.14339"
                           yFract="0.25395616"
                           z3="8.40799"
                           zFract="0.37839739"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2010"
                           xFract="0.49774882"
                           y3="-0.00223"
                           yFract="-0.00026422"
                           z3="6.33365"
                           zFract="0.28504275"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00125"
                           xFract="0.0001481"
                           y3="6.32688"
                           yFract="0.74963033"
                           z3="4.21025"
                           zFract="0.1894802"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10263"
                           xFract="0.24912678"
                           y3="0.01004"
                           yFract="0.00118957"
                           z3="4.20055"
                           zFract="0.18904365"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14518"
                           xFract="0.25416825"
                           y3="4.32583"
                           yFract="0.5125391"
                           z3="8.46542"
                           zFract="0.380982"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31632"
                           xFract="0.74837915"
                           y3="0.00379"
                           yFract="0.00044905"
                           z3="8.47332"
                           zFract="0.38133753"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00611"
                           xFract="0.00072393"
                           y3="2.10661"
                           yFract="0.24959834"
                           z3="4.23304"
                           zFract="0.19050585"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03597"
                           xFract="-0.00426185"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="8.47677"
                           zFract="0.3814928"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02163"
                           xFract="-0.0025628"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="6.37802"
                           zFract="0.2870396"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21659"
                           xFract="0.49959597"
                           y3="6.34929"
                           yFract="0.75228555"
                           z3="4.19073"
                           zFract="0.18860171"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14213"
                           xFract="0.25380687"
                           y3="6.33778"
                           yFract="0.7509218"
                           z3="6.33894"
                           zFract="0.28528083"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20683"
                           xFract="0.49843957"
                           y3="2.10246"
                           yFract="0.24910664"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13757"
                           xFract="0.25326659"
                           y3="-0.02197"
                           yFract="-0.00260308"
                           z3="8.42724"
                           zFract="0.37926373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21283"
                           xFract="0.49915047"
                           y3="6.33542"
                           yFract="0.75064218"
                           z3="8.63362"
                           zFract="0.38855176"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10287"
                           xFract="0.24915521"
                           y3="2.12375"
                           yFract="0.25162915"
                           z3="6.29394"
                           zFract="0.28325563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25263"
                           xFract="0.50386611"
                           y3="4.2540"
                           yFract="0.50402844"
                           z3="6.39947"
                           zFract="0.28800495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32506"
                           xFract="0.74941469"
                           y3="4.22289"
                           yFract="0.50034242"
                           z3="8.67767"
                           zFract="0.3905342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29437"
                           xFract="0.74577844"
                           y3="2.14339"
                           yFract="0.25395616"
                           z3="6.40527"
                           zFract="0.28826598"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01791"
                           xFract="-0.00212204"
                           y3="-0.02037"
                           yFract="-0.00241351"
                           z3="6.32688"
                           zFract="0.28473807"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34114"
                           xFract="0.75131991"
                           y3="4.22955"
                           yFract="0.50113152"
                           z3="4.21205"
                           zFract="0.18956121"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31984"
                           xFract="0.74879621"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="4.24334"
                           zFract="0.1909694"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10639"
                           xFract="0.24957227"
                           y3="4.2145"
                           yFract="0.49934834"
                           z3="4.20385"
                           zFract="0.18919217"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26541"
                           xFract="0.74234716"
                           y3="6.28088"
                           yFract="0.74418009"
                           z3="6.44283"
                           zFract="0.28995635"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.08713"
                           xFract="-0.01032346"
                           y3="2.12219"
                           yFract="0.25144431"
                           z3="8.43224"
                           zFract="0.37948875"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12083"
                           xFract="0.01431635"
                           y3="2.13973"
                           yFract="0.25352251"
                           z3="6.35265"
                           zFract="0.28589784"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="0.00864"
                           yFract="0.0010237"
                           z3="6.3811"
                           zFract="0.28717822"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00694"
                           xFract="0.00082227"
                           y3="0.0058"
                           yFract="0.0006872"
                           z3="4.21194"
                           zFract="0.18955626"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00015"
                           xFract="0.00001777"
                           y3="0.02196"
                           yFract="0.0026019"
                           z3="8.55185"
                           zFract="0.38487174"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24977844"
                           y3="2.0734"
                           yFract="0.24566351"
                           z3="4.12501"
                           zFract="0.18564401"/>
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                           xFract="0.25656517"
                           y3="2.05248"
                           yFract="0.24318483"
                           z3="9.04891"
                           zFract="0.40724167"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.48321327"
                           y3="1.93801"
                           yFract="0.22962204"
                           z3="6.38025"
                           zFract="0.28713996"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74747393"
                           y3="0.04087"
                           yFract="0.00484242"
                           z3="6.4353"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49628081"
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                           yFract="0.00155687"
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                           zFract="0.19222592"/>
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                           xFract="0.50394668"
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                           yFract="0.00515877"
                           z3="8.37501"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.32302"
                           xFract="0.74917299"
                           y3="2.07996"
                           yFract="0.24644076"
                           z3="4.26149"
                           zFract="0.19178623"/>
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                           x3="6.26505"
                           xFract="0.7423045"
                           y3="2.11877"
                           yFract="0.2510391"
                           z3="8.56377"
                           zFract="0.38540819"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01826"
                           xFract="0.00216351"
                           y3="6.29894"
                           yFract="0.74631991"
                           z3="6.41731"
                           zFract="0.28880783"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.1255"
                           xFract="0.25183649"
                           y3="4.21114"
                           yFract="0.49895024"
                           z3="6.44867"
                           zFract="0.29021917"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74972867"
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                           y3="4.32606"
                           yFract="0.51256635"
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                           zFract="0.38115797"/>
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                           y3="0.0000"
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                           z3="0.0000"
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                           xFract="0.00080569"
                           y3="2.10655"
                           yFract="0.24959123"
                           z3="4.23309"
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                           yFract="0.74951659"
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                           yFract="0.49942062"
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                           xFract="0.49948697"
                           y3="6.35055"
                           yFract="0.75243483"
                           z3="4.19182"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.3378"
                           yFract="0.75092417"
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                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.0000"
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                           y3="2.10224"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49904621"
                           y3="6.33478"
                           yFract="0.75056635"
                           z3="8.63428"
                           zFract="0.38858146"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.12402"
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                           z3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.50363863"
                           y3="4.25386"
                           yFract="0.50401185"
                           z3="6.40094"
                           zFract="0.28807111"/>
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                           xFract="0.74943365"
                           y3="4.22327"
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                           y3="2.14319"
                           yFract="0.25393246"
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                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.18526"
                           xFract="0.25891706"
                           y3="2.17597"
                           yFract="0.25781635"
                           z3="10.02351"
                           zFract="0.45110306"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28427"
                           xFract="0.50761493"
                           y3="2.14484"
                           yFract="0.25412796"
                           z3="8.4103"
                           zFract="0.37850135"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20101"
                           xFract="0.49775"
                           y3="-0.00183"
                           yFract="-0.00021682"
                           z3="6.33701"
                           zFract="0.28519397"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00199"
                           xFract="0.00023578"
                           y3="6.32774"
                           yFract="0.74973223"
                           z3="4.21218"
                           zFract="0.18956706"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10289"
                           xFract="0.24915758"
                           y3="0.00988"
                           yFract="0.00117062"
                           z3="4.20153"
                           zFract="0.18908776"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14604"
                           xFract="0.25427014"
                           y3="4.32607"
                           yFract="0.51256754"
                           z3="8.46945"
                           zFract="0.38116337"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31677"
                           xFract="0.74843246"
                           y3="0.00514"
                           yFract="0.000609"
                           z3="8.47486"
                           zFract="0.38140684"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00683"
                           xFract="0.00080924"
                           y3="2.10655"
                           yFract="0.24959123"
                           z3="4.23309"
                           zFract="0.1905081"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03629"
                           xFract="-0.00429976"
                           y3="6.32592"
                           yFract="0.74951659"
                           z3="8.47879"
                           zFract="0.38158371"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02216"
                           xFract="-0.00262559"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="6.38157"
                           zFract="0.28719937"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21564"
                           xFract="0.49948341"
                           y3="6.35059"
                           yFract="0.75243957"
                           z3="4.19186"
                           zFract="0.18865257"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14205"
                           xFract="0.25379739"
                           y3="6.3378"
                           yFract="0.75092417"
                           z3="6.34009"
                           zFract="0.28533258"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20613"
                           xFract="0.49835664"
                           y3="2.10223"
                           yFract="0.24907938"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13711"
                           xFract="0.25321209"
                           y3="-0.02326"
                           yFract="-0.00275592"
                           z3="8.43074"
                           zFract="0.37942124"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21192"
                           xFract="0.49904265"
                           y3="6.33476"
                           yFract="0.75056398"
                           z3="8.6343"
                           zFract="0.38858236"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10454"
                           xFract="0.24935308"
                           y3="2.12403"
                           yFract="0.25166232"
                           z3="6.29575"
                           zFract="0.28333708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25065"
                           xFract="0.50363152"
                           y3="4.25385"
                           yFract="0.50401066"
                           z3="6.40098"
                           zFract="0.28807291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32523"
                           xFract="0.74943483"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="8.67848"
                           zFract="0.39057066"/>
                     <atom elementType="Cu"
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                           x3="6.29704"
                           xFract="0.74609479"
                           y3="2.14319"
                           yFract="0.25393246"
                           z3="6.40519"
                           zFract="0.28826238"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="-0.01788"
                           xFract="-0.00211848"
                           y3="-0.0195"
                           yFract="-0.00231043"
                           z3="6.32895"
                           zFract="0.28483123"/>
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                           xFract="0.7513045"
                           y3="4.22993"
                           yFract="0.50117654"
                           z3="4.21316"
                           zFract="0.18961116"/>
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                           xFract="0.74874052"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="4.24394"
                           zFract="0.1909964"/>
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                           xFract="0.2495391"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="4.20362"
                           zFract="0.18918182"/>
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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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                           xFract="0.74233649"
                           y3="6.28171"
                           yFract="0.74427844"
                           z3="6.44239"
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                           yFract="0.25151659"
                           z3="8.43695"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
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                           xFract="0.0000"
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                           xFract="0.01427488"
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                           yFract="0.25342654"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.34">
                  <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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                           x3="2.1862"
                           xFract="0.25902844"
                           y3="2.17407"
                           yFract="0.25759123"
                           z3="10.02756"
                           zFract="0.45128533"/>
                     <atom elementType="Ni"
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                           x3="4.28417"
                           xFract="0.50760308"
                           y3="2.14559"
                           yFract="0.25421682"
                           z3="8.41177"
                           zFract="0.37856751"/>
                     <atom elementType="Ni"
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                           x3="4.20096"
                           xFract="0.49774408"
                           y3="-0.00206"
                           yFract="-0.00024408"
                           z3="6.34047"
                           zFract="0.28534968"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00271"
                           xFract="0.00032109"
                           y3="6.32832"
                           yFract="0.74980095"
                           z3="4.21392"
                           zFract="0.18964536"/>
                     <atom elementType="Ni"
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                           x3="2.10318"
                           xFract="0.24919194"
                           y3="0.00983"
                           yFract="0.00116469"
                           z3="4.20222"
                           zFract="0.18911881"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1467"
                           xFract="0.25434834"
                           y3="4.32598"
                           yFract="0.51255687"
                           z3="8.47191"
                           zFract="0.38127408"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31691"
                           xFract="0.74844905"
                           y3="0.00614"
                           yFract="0.00072749"
                           z3="8.47628"
                           zFract="0.38147075"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="2.10647"
                           yFract="0.24958175"
                           z3="4.23309"
                           zFract="0.1905081"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03706"
                           xFract="-0.004391"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="8.48046"
                           zFract="0.38165887"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02269"
                           xFract="-0.00268839"
                           y3="4.21583"
                           yFract="0.49950592"
                           z3="6.38444"
                           zFract="0.28732853"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21472"
                           xFract="0.49937441"
                           y3="6.35117"
                           yFract="0.75250829"
                           z3="4.19238"
                           zFract="0.18867597"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14173"
                           xFract="0.25375948"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="6.34089"
                           zFract="0.28536859"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20575"
                           xFract="0.49831161"
                           y3="2.10239"
                           yFract="0.24909834"
                           z3="4.22365"
                           zFract="0.19008326"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13718"
                           xFract="0.25322038"
                           y3="-0.02357"
                           yFract="-0.00279265"
                           z3="8.43356"
                           zFract="0.37954815"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21189"
                           xFract="0.4990391"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="8.63531"
                           zFract="0.38862781"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10731"
                           xFract="0.24968128"
                           y3="2.12376"
                           yFract="0.25163033"
                           z3="6.29742"
                           zFract="0.28341224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24941"
                           xFract="0.5034846"
                           y3="4.25338"
                           yFract="0.50395498"
                           z3="6.40213"
                           zFract="0.28812466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32517"
                           xFract="0.74942773"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="8.67909"
                           zFract="0.39059811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29904"
                           xFract="0.74633175"
                           y3="2.14326"
                           yFract="0.25394076"
                           z3="6.40503"
                           zFract="0.28825518"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01809"
                           xFract="-0.00214336"
                           y3="-0.01897"
                           yFract="-0.00224763"
                           z3="6.33121"
                           zFract="0.28493294"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34066"
                           xFract="0.75126303"
                           y3="4.2301"
                           yFract="0.50119668"
                           z3="4.21399"
                           zFract="0.18964851"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3191"
                           xFract="0.74870853"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="4.24472"
                           zFract="0.1910315"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10631"
                           xFract="0.2495628"
                           y3="4.21561"
                           yFract="0.49947986"
                           z3="4.20317"
                           zFract="0.18916157"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.2658"
                           xFract="0.74239336"
                           y3="6.28279"
                           yFract="0.7444064"
                           z3="6.44204"
                           zFract="0.28992079"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.08515"
                           xFract="-0.01008886"
                           y3="2.12319"
                           yFract="0.2515628"
                           z3="8.44095"
                           zFract="0.37988074"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11961"
                           xFract="0.0141718"
                           y3="2.13789"
                           yFract="0.2533045"
                           z3="6.3589"
                           zFract="0.28617912"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09894"
                           xFract="0.24868957"
                           y3="0.01162"
                           yFract="0.00137678"
                           z3="6.38886"
                           zFract="0.28752745"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00843"
                           xFract="0.00099882"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="4.21342"
                           zFract="0.18962286"/>
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                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
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                     <bond atomRefs2="a25 a44" order="S"/>
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                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
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                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="H"
                           id="a1"
                           x3="2.19016"
                           xFract="0.25949763"
                           y3="2.16603"
                           yFract="0.25663863"
                           z3="10.04474"
                           zFract="0.45205851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28375"
                           xFract="0.50755332"
                           y3="2.14877"
                           yFract="0.2545936"
                           z3="8.4180"
                           zFract="0.37884788"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20072"
                           xFract="0.49771564"
                           y3="-0.00303"
                           yFract="-0.000359"
                           z3="6.35512"
                           zFract="0.286009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00575"
                           xFract="0.00068128"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="4.2213"
                           zFract="0.1899775"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10442"
                           xFract="0.24933886"
                           y3="0.00964"
                           yFract="0.00114218"
                           z3="4.20516"
                           zFract="0.18925113"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1495"
                           xFract="0.25468009"
                           y3="4.32562"
                           yFract="0.51251422"
                           z3="8.48233"
                           zFract="0.38174302"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31754"
                           xFract="0.7485237"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="8.4823"
                           zFract="0.38174167"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="4.23311"
                           zFract="0.190509"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04033"
                           xFract="-0.00477844"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="8.48755"
                           zFract="0.38197795"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02496"
                           xFract="-0.00295735"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="6.3966"
                           zFract="0.28787579"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21083"
                           xFract="0.49891351"
                           y3="6.35363"
                           yFract="0.75279976"
                           z3="4.19459"
                           zFract="0.18877543"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14039"
                           xFract="0.25360071"
                           y3="6.33762"
                           yFract="0.75090284"
                           z3="6.34428"
                           zFract="0.28552115"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20412"
                           xFract="0.49811848"
                           y3="2.10305"
                           yFract="0.24917654"
                           z3="4.22821"
                           zFract="0.19028848"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13751"
                           xFract="0.25325948"
                           y3="-0.02488"
                           yFract="-0.00294787"
                           z3="8.44549"
                           zFract="0.38008506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21179"
                           xFract="0.49902725"
                           y3="6.33298"
                           yFract="0.75035308"
                           z3="8.63957"
                           zFract="0.38881953"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11907"
                           xFract="0.25107464"
                           y3="2.1226"
                           yFract="0.25149289"
                           z3="6.30449"
                           zFract="0.28373042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24414"
                           xFract="0.50286019"
                           y3="4.25137"
                           yFract="0.50371682"
                           z3="6.40701"
                           zFract="0.28834428"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32493"
                           xFract="0.74939929"
                           y3="4.22605"
                           yFract="0.50071682"
                           z3="8.68172"
                           zFract="0.39071647"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30755"
                           xFract="0.74734005"
                           y3="2.14354"
                           yFract="0.25397393"
                           z3="6.40436"
                           zFract="0.28822502"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01896"
                           xFract="-0.00224645"
                           y3="-0.01675"
                           yFract="-0.0019846"
                           z3="6.34078"
                           zFract="0.28536364"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33915"
                           xFract="0.75108412"
                           y3="4.23081"
                           yFract="0.50128081"
                           z3="4.21749"
                           zFract="0.18980603"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31795"
                           xFract="0.74857227"
                           y3="-0.00235"
                           yFract="-0.00027844"
                           z3="4.2480"
                           zFract="0.19117912"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="4.2182"
                           yFract="0.49978673"
                           z3="4.20129"
                           zFract="0.18907696"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26782"
                           xFract="0.7426327"
                           y3="6.28734"
                           yFract="0.7449455"
                           z3="6.44056"
                           zFract="0.28985419"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.08166"
                           xFract="-0.00967536"
                           y3="2.12483"
                           yFract="0.25175711"
                           z3="8.45792"
                           zFract="0.38064446"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.1159"
                           xFract="0.01373223"
                           y3="2.13355"
                           yFract="0.25279028"
                           z3="6.37058"
                           zFract="0.28670477"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10118"
                           xFract="0.24895498"
                           y3="0.01635"
                           yFract="0.0019372"
                           z3="6.40468"
                           zFract="0.28823942"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01069"
                           xFract="0.00126659"
                           y3="0.01028"
                           yFract="0.00121801"
                           z3="4.21521"
                           zFract="0.18970342"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00111374"
                           y3="0.02365"
                           yFract="0.00280213"
                           z3="8.56558"
                           zFract="0.38548965"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24970142"
                           y3="2.07646"
                           yFract="0.24602607"
                           z3="4.12143"
                           zFract="0.1854829"/>
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                           xFract="0.25579265"
                           y3="2.0448"
                           yFract="0.24227488"
                           z3="9.07687"
                           zFract="0.4085"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.06962"
                           xFract="0.48218246"
                           y3="1.94421"
                           yFract="0.23035664"
                           z3="6.39608"
                           zFract="0.28785239"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.747359"
                           y3="0.03718"
                           yFract="0.00440521"
                           z3="6.43635"
                           zFract="0.28966472"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49532464"
                           y3="0.01364"
                           yFract="0.00161611"
                           z3="4.28931"
                           zFract="0.19303825"/>
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                           xFract="0.50424763"
                           y3="0.0560"
                           yFract="0.00663507"
                           z3="8.39471"
                           zFract="0.37779973"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32732"
                           xFract="0.74968246"
                           y3="2.07382"
                           yFract="0.24571327"
                           z3="4.26718"
                           zFract="0.1920423"/>
                     <atom elementType="O"
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                           x3="6.26908"
                           xFract="0.74278199"
                           y3="2.11434"
                           yFract="0.25051422"
                           z3="8.56253"
                           zFract="0.38535239"/>
                     <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="0.02335"
                           xFract="0.00276659"
                           y3="6.3056"
                           yFract="0.747109"
                           z3="6.42533"
                           zFract="0.28916877"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
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                           z3="0.0000"
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                           y3="2.1063"
                           yFract="0.24956161"
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                           yFract="0.75277962"
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                           y3="0.0000"
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                           y3="6.33813"
                           yFract="0.75096327"
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                           z3="0.0000"
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                           y3="2.10337"
                           yFract="0.24921445"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33336"
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                           z3="8.6416"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="4.25136"
                           yFract="0.50371564"
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="H"
                           id="a1"
                           x3="2.19137"
                           xFract="0.259641"
                           y3="2.16216"
                           yFract="0.25618009"
                           z3="10.05591"
                           zFract="0.45256121"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28374"
                           xFract="0.50755213"
                           y3="2.15036"
                           yFract="0.25478199"
                           z3="8.42206"
                           zFract="0.3790306"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19863"
                           xFract="0.49746801"
                           y3="0.00163"
                           yFract="0.00019313"
                           z3="6.36084"
                           zFract="0.28626643"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0058"
                           xFract="0.0006872"
                           y3="6.33099"
                           yFract="0.7501173"
                           z3="4.22223"
                           zFract="0.19001935"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="0.0119"
                           yFract="0.00140995"
                           z3="4.2065"
                           zFract="0.18931143"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14961"
                           xFract="0.25469313"
                           y3="4.32605"
                           yFract="0.51256517"
                           z3="8.48596"
                           zFract="0.38190639"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31699"
                           xFract="0.74845853"
                           y3="0.01113"
                           yFract="0.00131872"
                           z3="8.48569"
                           zFract="0.38189424"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01029"
                           xFract="0.00121919"
                           y3="2.10653"
                           yFract="0.24958886"
                           z3="4.23655"
                           zFract="0.19066382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04186"
                           xFract="-0.00495972"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="8.49192"
                           zFract="0.38217462"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02452"
                           xFract="-0.00290521"
                           y3="4.21738"
                           yFract="0.49968957"
                           z3="6.39995"
                           zFract="0.28802655"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21047"
                           xFract="0.49887085"
                           y3="6.35327"
                           yFract="0.75275711"
                           z3="4.19613"
                           zFract="0.18884473"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1383"
                           xFract="0.25335308"
                           y3="6.33874"
                           yFract="0.75103555"
                           z3="6.34857"
                           zFract="0.28571422"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20465"
                           xFract="0.49818128"
                           y3="2.10377"
                           yFract="0.24926185"
                           z3="4.22971"
                           zFract="0.19035599"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13845"
                           xFract="0.25337085"
                           y3="-0.02319"
                           yFract="-0.00274763"
                           z3="8.4520"
                           zFract="0.38037804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="8.64407"
                           zFract="0.38902205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11176"
                           xFract="0.25020853"
                           y3="2.1220"
                           yFract="0.2514218"
                           z3="6.3082"
                           zFract="0.28389739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24447"
                           xFract="0.50289929"
                           y3="4.25134"
                           yFract="0.50371327"
                           z3="6.41107"
                           zFract="0.288527"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32398"
                           xFract="0.74928673"
                           y3="4.22673"
                           yFract="0.50079739"
                           z3="8.68333"
                           zFract="0.39078893"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31011"
                           xFract="0.74764336"
                           y3="2.14322"
                           yFract="0.25393602"
                           z3="6.4053"
                           zFract="0.28826733"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01759"
                           xFract="-0.00208412"
                           y3="-0.01372"
                           yFract="-0.00162559"
                           z3="6.34608"
                           zFract="0.28560216"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33843"
                           xFract="0.75099882"
                           y3="4.23072"
                           yFract="0.50127014"
                           z3="4.21781"
                           zFract="0.18982043"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31797"
                           xFract="0.74857464"
                           y3="-0.00204"
                           yFract="-0.00024171"
                           z3="4.24946"
                           zFract="0.19124482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10585"
                           xFract="0.24950829"
                           y3="4.21869"
                           yFract="0.49984479"
                           z3="4.20103"
                           zFract="0.18906526"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26773"
                           xFract="0.74262204"
                           y3="6.28915"
                           yFract="0.74515995"
                           z3="6.4407"
                           zFract="0.28986049"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07941"
                           xFract="-0.00940877"
                           y3="2.12454"
                           yFract="0.25172275"
                           z3="8.46477"
                           zFract="0.38095275"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.11999"
                           xFract="0.01421682"
                           y3="2.13233"
                           yFract="0.25264573"
                           z3="6.37406"
                           zFract="0.28686139"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24897749"
                           y3="0.01581"
                           yFract="0.00187322"
                           z3="6.41231"
                           zFract="0.28858281"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00131043"
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                           yFract="0.00118839"
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                           xFract="-0.00138152"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.39">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.2596564"
                           y3="2.16106"
                           yFract="0.25604976"
                           z3="10.05621"
                           zFract="0.45257471"/>
                     <atom elementType="Ni"
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                           xFract="0.50755332"
                           y3="2.1507"
                           yFract="0.25482227"
                           z3="8.42298"
                           zFract="0.37907201"/>
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                           x3="4.19819"
                           xFract="0.49741588"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="6.36189"
                           zFract="0.28631368"/>
                     <atom elementType="Ni"
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                           x3="0.00575"
                           xFract="0.00068128"
                           y3="6.33103"
                           yFract="0.75012204"
                           z3="4.22233"
                           zFract="0.19002385"/>
                     <atom elementType="Ni"
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                           x3="2.10432"
                           xFract="0.24932701"
                           y3="0.01237"
                           yFract="0.00146564"
                           z3="4.20677"
                           zFract="0.18932358"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.14955"
                           xFract="0.25468602"
                           y3="4.32624"
                           yFract="0.51258768"
                           z3="8.4867"
                           zFract="0.38193969"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31685"
                           xFract="0.74844194"
                           y3="0.01123"
                           yFract="0.00133057"
                           z3="8.48642"
                           zFract="0.38192709"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="4.23733"
                           zFract="0.19069892"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04215"
                           xFract="-0.00499408"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="8.49284"
                           zFract="0.38221602"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02438"
                           xFract="-0.00288863"
                           y3="4.21705"
                           yFract="0.49965047"
                           z3="6.40056"
                           zFract="0.28805401"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21043"
                           xFract="0.49886611"
                           y3="6.35318"
                           yFract="0.75274645"
                           z3="4.19658"
                           zFract="0.18886499"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13785"
                           xFract="0.25329976"
                           y3="6.33902"
                           yFract="0.75106872"
                           z3="6.34959"
                           zFract="0.28576013"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20478"
                           xFract="0.49819668"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="4.23002"
                           zFract="0.19036994"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.13869"
                           xFract="0.25339929"
                           y3="-0.02285"
                           yFract="-0.00270735"
                           z3="8.45342"
                           zFract="0.38044194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21405"
                           xFract="0.49929502"
                           y3="6.33408"
                           yFract="0.75048341"
                           z3="8.64514"
                           zFract="0.38907021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11024"
                           xFract="0.25002844"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="6.30899"
                           zFract="0.28393294"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2446"
                           xFract="0.50291469"
                           y3="4.25142"
                           yFract="0.50372275"
                           z3="6.41202"
                           zFract="0.28856976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32375"
                           xFract="0.74925948"
                           y3="4.22684"
                           yFract="0.50081043"
                           z3="8.6837"
                           zFract="0.39080558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31051"
                           xFract="0.74769076"
                           y3="2.14312"
                           yFract="0.25392417"
                           z3="6.40558"
                           zFract="0.28827993"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01726"
                           xFract="-0.00204502"
                           y3="-0.01314"
                           yFract="-0.00155687"
                           z3="6.34717"
                           zFract="0.28565122"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33829"
                           xFract="0.75098223"
                           y3="4.23071"
                           yFract="0.50126896"
                           z3="4.21786"
                           zFract="0.18982268"/>
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                           id="a35"
                           x3="6.31799"
                           xFract="0.74857701"
                           y3="-0.00198"
                           yFract="-0.0002346"
                           z3="4.24976"
                           zFract="0.19125833"/>
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                           x3="2.10554"
                           xFract="0.24947156"
                           y3="4.21878"
                           yFract="0.49985545"
                           z3="4.20106"
                           zFract="0.18906661"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.26766"
                           xFract="0.74261374"
                           y3="6.28949"
                           yFract="0.74520024"
                           z3="6.44076"
                           zFract="0.28986319"/>
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                           id="a39"
                           x3="-0.07897"
                           xFract="-0.00935664"
                           y3="2.12446"
                           yFract="0.25171327"
                           z3="8.46615"
                           zFract="0.38101485"/>
                     <atom elementType="Zn"
                           id="a40"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.12085"
                           xFract="0.01431872"
                           y3="2.13215"
                           yFract="0.25262441"
                           z3="6.3747"
                           zFract="0.28689019"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10135"
                           xFract="0.24897512"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="6.4139"
                           zFract="0.28865437"/>
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                           x3="0.0000"
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
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                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
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                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="H"
                           id="a1"
                           x3="2.19204"
                           xFract="0.25972038"
                           y3="2.15654"
                           yFract="0.25551422"
                           z3="10.05745"
                           zFract="0.45263051"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28379"
                           xFract="0.50755806"
                           y3="2.15212"
                           yFract="0.25499052"
                           z3="8.42677"
                           zFract="0.37924257"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19639"
                           xFract="0.49720261"
                           y3="0.00593"
                           yFract="0.00070261"
                           z3="6.36624"
                           zFract="0.28650945"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00551"
                           xFract="0.00065284"
                           y3="6.33116"
                           yFract="0.75013744"
                           z3="4.22273"
                           zFract="0.19004185"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10421"
                           xFract="0.24931398"
                           y3="0.01429"
                           yFract="0.00169313"
                           z3="4.2079"
                           zFract="0.18937444"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14929"
                           xFract="0.25465521"
                           y3="4.32702"
                           yFract="0.51268009"
                           z3="8.48975"
                           zFract="0.38207696"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31625"
                           xFract="0.74837085"
                           y3="0.01163"
                           yFract="0.00137796"
                           z3="8.48944"
                           zFract="0.38206301"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01153"
                           xFract="0.00136611"
                           y3="2.10704"
                           yFract="0.24964929"
                           z3="4.24057"
                           zFract="0.19084473"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04333"
                           xFract="-0.00513389"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="8.49664"
                           zFract="0.38238704"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02378"
                           xFract="-0.00281754"
                           y3="4.21569"
                           yFract="0.49948934"
                           z3="6.4031"
                           zFract="0.28816832"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21026"
                           xFract="0.49884597"
                           y3="6.35283"
                           yFract="0.75270498"
                           z3="4.19845"
                           zFract="0.18894914"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1360"
                           xFract="0.25308057"
                           y3="6.34021"
                           yFract="0.75120972"
                           z3="6.35379"
                           zFract="0.28594914"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20532"
                           xFract="0.49826066"
                           y3="2.10473"
                           yFract="0.24937559"
                           z3="4.2313"
                           zFract="0.19042754"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1397"
                           xFract="0.25351896"
                           y3="-0.02146"
                           yFract="-0.00254265"
                           z3="8.45927"
                           zFract="0.38070522"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="8.64957"
                           zFract="0.38926958"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10395"
                           xFract="0.24928318"
                           y3="2.12161"
                           yFract="0.25137559"
                           z3="6.31228"
                           zFract="0.28408101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24516"
                           xFract="0.50298104"
                           y3="4.25174"
                           yFract="0.50376066"
                           z3="6.41593"
                           zFract="0.28874572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32279"
                           xFract="0.74914573"
                           y3="4.22732"
                           yFract="0.5008673"
                           z3="8.68521"
                           zFract="0.39087354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3122"
                           xFract="0.747891"
                           y3="2.14271"
                           yFract="0.25387559"
                           z3="6.40676"
                           zFract="0.28833303"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01588"
                           xFract="-0.00188152"
                           y3="-0.01074"
                           yFract="-0.00127251"
                           z3="6.3517"
                           zFract="0.28585509"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33773"
                           xFract="0.75091588"
                           y3="4.23066"
                           yFract="0.50126303"
                           z3="4.21804"
                           zFract="0.18983078"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3181"
                           xFract="0.74859005"
                           y3="-0.00173"
                           yFract="-0.00020498"
                           z3="4.2510"
                           zFract="0.19131413"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10429"
                           xFract="0.24932346"
                           y3="4.21916"
                           yFract="0.49990047"
                           z3="4.20121"
                           zFract="0.18907336"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26737"
                           xFract="0.74257938"
                           y3="6.29089"
                           yFract="0.74536611"
                           z3="6.4410"
                           zFract="0.28987399"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07711"
                           xFract="-0.00913626"
                           y3="2.12416"
                           yFract="0.25167773"
                           z3="8.47189"
                           zFract="0.38127318"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12441"
                           xFract="0.01474052"
                           y3="2.13138"
                           yFract="0.25253318"
                           z3="6.37737"
                           zFract="0.28701035"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10129"
                           xFract="0.24896801"
                           y3="0.01488"
                           yFract="0.00176303"
                           z3="6.4205"
                           zFract="0.2889514"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01128"
                           xFract="0.00133649"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="4.21667"
                           zFract="0.18976913"/>
                     <atom elementType="O"
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                           x3="-0.01377"
                           xFract="-0.00163152"
                           y3="0.02379"
                           yFract="0.00281872"
                           z3="8.57877"
                           zFract="0.38608326"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2494609"
                           y3="2.07832"
                           yFract="0.24624645"
                           z3="4.12352"
                           zFract="0.18557696"/>
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                           xFract="0.25541351"
                           y3="2.03654"
                           yFract="0.24129621"
                           z3="9.08811"
                           zFract="0.40900585"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4835391"
                           y3="1.94658"
                           yFract="0.23063744"
                           z3="6.40586"
                           zFract="0.28829253"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74741588"
                           y3="0.03352"
                           yFract="0.00397156"
                           z3="6.4431"
                           zFract="0.2899685"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4953827"
                           y3="0.01754"
                           yFract="0.0020782"
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                           zFract="0.19334833"/>
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                           xFract="0.50479265"
                           y3="0.05673"
                           yFract="0.00672156"
                           z3="8.41022"
                           zFract="0.37849775"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32655"
                           xFract="0.74959123"
                           y3="2.07322"
                           yFract="0.24564218"
                           z3="4.27066"
                           zFract="0.19219892"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.27067"
                           xFract="0.74297038"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="8.55935"
                           zFract="0.38520927"/>
                     <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="a63"
                           x3="0.02767"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="H"
                           id="a1"
                           x3="2.19189"
                           xFract="0.25970261"
                           y3="2.15467"
                           yFract="0.25529265"
                           z3="10.05836"
                           zFract="0.45267147"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28368"
                           xFract="0.50754502"
                           y3="2.15266"
                           yFract="0.2550545"
                           z3="8.42909"
                           zFract="0.37934698"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.1968"
                           xFract="0.49725118"
                           y3="0.00347"
                           yFract="0.00041114"
                           z3="6.36706"
                           zFract="0.28654635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00507"
                           xFract="0.00060071"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="4.22276"
                           zFract="0.1900432"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10427"
                           xFract="0.24932109"
                           y3="0.01411"
                           yFract="0.0016718"
                           z3="4.20825"
                           zFract="0.18939019"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14864"
                           xFract="0.2545782"
                           y3="4.32819"
                           yFract="0.51281872"
                           z3="8.49139"
                           zFract="0.38215077"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31588"
                           xFract="0.74832701"
                           y3="0.01154"
                           yFract="0.0013673"
                           z3="8.4907"
                           zFract="0.38211971"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01128"
                           xFract="0.00133649"
                           y3="2.10712"
                           yFract="0.24965877"
                           z3="4.24114"
                           zFract="0.19087039"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.0435"
                           xFract="-0.00515403"
                           y3="6.33137"
                           yFract="0.75016232"
                           z3="8.49786"
                           zFract="0.38244194"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02361"
                           xFract="-0.00279739"
                           y3="4.21628"
                           yFract="0.49955924"
                           z3="6.40401"
                           zFract="0.28820927"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="6.35313"
                           yFract="0.75274052"
                           z3="4.20065"
                           zFract="0.18904815"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13583"
                           xFract="0.25306043"
                           y3="6.34092"
                           yFract="0.75129384"
                           z3="6.35587"
                           zFract="0.28604275"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20524"
                           xFract="0.49825118"
                           y3="2.10545"
                           yFract="0.2494609"
                           z3="4.23206"
                           zFract="0.19046175"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14056"
                           xFract="0.25362085"
                           y3="-0.02173"
                           yFract="-0.00257464"
                           z3="8.46226"
                           zFract="0.38083978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21609"
                           xFract="0.49953673"
                           y3="6.33623"
                           yFract="0.75073815"
                           z3="8.65205"
                           zFract="0.38938119"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10728"
                           xFract="0.24967773"
                           y3="2.12231"
                           yFract="0.25145853"
                           z3="6.31372"
                           zFract="0.28414581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2451"
                           xFract="0.50297393"
                           y3="4.25256"
                           yFract="0.50385782"
                           z3="6.41811"
                           zFract="0.28884383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32232"
                           xFract="0.74909005"
                           y3="4.22744"
                           yFract="0.50088152"
                           z3="8.68601"
                           zFract="0.39090954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31186"
                           xFract="0.74785071"
                           y3="2.14241"
                           yFract="0.25384005"
                           z3="6.4079"
                           zFract="0.28838434"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01559"
                           xFract="-0.00184716"
                           y3="-0.01133"
                           yFract="-0.00134242"
                           z3="6.35308"
                           zFract="0.28591719"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33765"
                           xFract="0.7509064"
                           y3="4.23097"
                           yFract="0.50129976"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="-0.00152"
                           yFract="-0.00018009"
                           z3="4.25161"
                           zFract="0.19134158"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10427"
                           xFract="0.24932109"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="4.20219"
                           zFract="0.18911746"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26716"
                           xFract="0.7425545"
                           y3="6.29114"
                           yFract="0.74539573"
                           z3="6.4412"
                           zFract="0.28988299"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07673"
                           xFract="-0.00909123"
                           y3="2.12427"
                           yFract="0.25169076"
                           z3="8.47421"
                           zFract="0.38137759"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.12314"
                           xFract="0.01459005"
                           y3="2.13174"
                           yFract="0.25257583"
                           z3="6.37837"
                           zFract="0.28705536"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10104"
                           xFract="0.24893839"
                           y3="0.0148"
                           yFract="0.00175355"
                           z3="6.42296"
                           zFract="0.28906211"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00132227"
                           y3="0.00917"
                           yFract="0.00108649"
                           z3="4.21801"
                           zFract="0.18982943"/>
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                           xFract="-0.00163981"
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                           yFract="0.00285308"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.44">
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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="0.25967654"
                           y3="2.15186"
                           yFract="0.25495972"
                           z3="10.05974"
                           zFract="0.45273357"/>
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                           xFract="0.50752488"
                           y3="2.15347"
                           yFract="0.25515047"
                           z3="8.43258"
                           zFract="0.37950405"/>
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                           xFract="0.49732346"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="6.36829"
                           zFract="0.28660171"/>
                     <atom elementType="Ni"
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                           x3="0.00441"
                           xFract="0.00052251"
                           y3="6.33166"
                           yFract="0.75019668"
                           z3="4.22281"
                           zFract="0.19004545"/>
                     <atom elementType="Ni"
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                           x3="2.10437"
                           xFract="0.24933294"
                           y3="0.01382"
                           yFract="0.00163744"
                           z3="4.20878"
                           zFract="0.18941404"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.14767"
                           xFract="0.25446327"
                           y3="4.32994"
                           yFract="0.51302607"
                           z3="8.49384"
                           zFract="0.38226103"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31532"
                           xFract="0.74826066"
                           y3="0.01141"
                           yFract="0.0013519"
                           z3="8.4926"
                           zFract="0.38220522"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01092"
                           xFract="0.00129384"
                           y3="2.10724"
                           yFract="0.24967299"
                           z3="4.24201"
                           zFract="0.19090954"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04376"
                           xFract="-0.00518483"
                           y3="6.33197"
                           yFract="0.75023341"
                           z3="8.49968"
                           zFract="0.38252385"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02335"
                           xFract="-0.00276659"
                           y3="4.21716"
                           yFract="0.49966351"
                           z3="6.40537"
                           zFract="0.28827048"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20949"
                           xFract="0.49875474"
                           y3="6.35358"
                           yFract="0.75279384"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13558"
                           xFract="0.25303081"
                           y3="6.34198"
                           yFract="0.75141943"
                           z3="6.35899"
                           zFract="0.28618317"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20512"
                           xFract="0.49823697"
                           y3="2.10653"
                           yFract="0.24958886"
                           z3="4.2332"
                           zFract="0.19051305"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14184"
                           xFract="0.25377251"
                           y3="-0.02213"
                           yFract="-0.00262204"
                           z3="8.46675"
                           zFract="0.38104185"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21657"
                           xFract="0.4995936"
                           y3="6.33778"
                           yFract="0.7509218"
                           z3="8.65577"
                           zFract="0.3895486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11227"
                           xFract="0.25026896"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="6.31586"
                           zFract="0.28424212"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24502"
                           xFract="0.50296445"
                           y3="4.25379"
                           yFract="0.50400355"
                           z3="6.42138"
                           zFract="0.288991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32161"
                           xFract="0.74900592"
                           y3="4.22761"
                           yFract="0.50090166"
                           z3="8.68721"
                           zFract="0.39096355"/>
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                           id="a31"
                           x3="6.31134"
                           xFract="0.7477891"
                           y3="2.14196"
                           yFract="0.25378673"
                           z3="6.4096"
                           zFract="0.28846085"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="-0.01514"
                           xFract="-0.00179384"
                           y3="-0.01221"
                           yFract="-0.00144668"
                           z3="6.35514"
                           zFract="0.2860099"/>
                     <atom elementType="Zn"
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                           x3="6.33754"
                           xFract="0.75089336"
                           y3="4.23144"
                           yFract="0.50135545"
                           z3="4.21926"
                           zFract="0.18988569"/>
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                           x3="6.31844"
                           xFract="0.74863033"
                           y3="-0.00121"
                           yFract="-0.00014336"
                           z3="4.25252"
                           zFract="0.19138254"/>
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                           xFract="0.24931872"
                           y3="4.22009"
                           yFract="0.50001066"
                           z3="4.20366"
                           zFract="0.18918362"/>
                     <atom elementType="Zn"
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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="6.26685"
                           xFract="0.74251777"
                           y3="6.29152"
                           yFract="0.74544076"
                           z3="6.4415"
                           zFract="0.28989649"/>
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                           xFract="-0.00902251"
                           y3="2.12443"
                           yFract="0.25170972"
                           z3="8.47769"
                           zFract="0.3815342"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01436374"
                           y3="2.13228"
                           yFract="0.25263981"
                           z3="6.37987"
                           zFract="0.28712286"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10067"
                           xFract="0.24889455"
                           y3="0.01468"
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                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
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                     <bond atomRefs2="a25 a44" order="S"/>
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                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="H"
                           id="a1"
                           x3="2.19154"
                           xFract="0.25966114"
                           y3="2.15052"
                           yFract="0.25480095"
                           z3="10.0658"
                           zFract="0.4530063"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28336"
                           xFract="0.50750711"
                           y3="2.15366"
                           yFract="0.25517299"
                           z3="8.43503"
                           zFract="0.37961431"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19792"
                           xFract="0.49738389"
                           y3="-0.00126"
                           yFract="-0.00014929"
                           z3="6.36921"
                           zFract="0.28664311"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00392"
                           xFract="0.00046445"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="4.22296"
                           zFract="0.19005221"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10449"
                           xFract="0.24934716"
                           y3="0.01358"
                           yFract="0.001609"
                           z3="4.20925"
                           zFract="0.18943519"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14686"
                           xFract="0.2543673"
                           y3="4.3313"
                           yFract="0.5131872"
                           z3="8.49575"
                           zFract="0.38234698"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31511"
                           xFract="0.74823578"
                           y3="0.01133"
                           yFract="0.00134242"
                           z3="8.4941"
                           zFract="0.38227273"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01062"
                           xFract="0.00125829"
                           y3="2.10736"
                           yFract="0.2496872"
                           z3="4.24272"
                           zFract="0.19094149"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.0440"
                           xFract="-0.00521327"
                           y3="6.33239"
                           yFract="0.75028318"
                           z3="8.50108"
                           zFract="0.38258686"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02328"
                           xFract="-0.00275829"
                           y3="4.21779"
                           yFract="0.49973815"
                           z3="6.40634"
                           zFract="0.28831413"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20904"
                           xFract="0.49870142"
                           y3="6.3539"
                           yFract="0.75283175"
                           z3="4.2060"
                           zFract="0.18928893"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13555"
                           xFract="0.25302725"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="6.3611"
                           zFract="0.28627813"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2050"
                           xFract="0.49822275"
                           y3="2.10737"
                           yFract="0.24968839"
                           z3="4.23417"
                           zFract="0.19055671"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14275"
                           xFract="0.25388033"
                           y3="-0.02251"
                           yFract="-0.00266706"
                           z3="8.46998"
                           zFract="0.38118722"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21686"
                           xFract="0.49962796"
                           y3="6.33891"
                           yFract="0.75105569"
                           z3="8.65874"
                           zFract="0.38968227"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11534"
                           xFract="0.2506327"
                           y3="2.12424"
                           yFract="0.2516872"
                           z3="6.31747"
                           zFract="0.28431458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24505"
                           xFract="0.50296801"
                           y3="4.25475"
                           yFract="0.5041173"
                           z3="6.42376"
                           zFract="0.28909811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32114"
                           xFract="0.74895024"
                           y3="4.22782"
                           yFract="0.50092654"
                           z3="8.6881"
                           zFract="0.3910036"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3107"
                           xFract="0.74771327"
                           y3="2.14182"
                           yFract="0.25377014"
                           z3="6.41093"
                           zFract="0.2885207"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01476"
                           xFract="-0.00174882"
                           y3="-0.01288"
                           yFract="-0.00152607"
                           z3="6.35654"
                           zFract="0.28607291"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3375"
                           xFract="0.75088863"
                           y3="4.23184"
                           yFract="0.50140284"
                           z3="4.22008"
                           zFract="0.18992259"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31861"
                           xFract="0.74865047"
                           y3="-0.00076"
                           yFract="-0.00009005"
                           z3="4.25321"
                           zFract="0.19141359"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10439"
                           xFract="0.24933531"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="4.20497"
                           zFract="0.18924257"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26693"
                           xFract="0.74252725"
                           y3="6.29147"
                           yFract="0.74543483"
                           z3="6.44194"
                           zFract="0.28991629"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07574"
                           xFract="-0.00897393"
                           y3="2.12454"
                           yFract="0.25172275"
                           z3="8.47973"
                           zFract="0.38162601"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12017"
                           xFract="0.01423815"
                           y3="2.13275"
                           yFract="0.2526955"
                           z3="6.38115"
                           zFract="0.28718047"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10064"
                           xFract="0.248891"
                           y3="0.01466"
                           yFract="0.00173697"
                           z3="6.42916"
                           zFract="0.28934113"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01065"
                           xFract="0.00126185"
                           y3="0.0087"
                           yFract="0.00103081"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00164573"
                           y3="0.02473"
                           yFract="0.00293009"
                           z3="8.58943"
                           zFract="0.38656301"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2496173"
                           y3="2.0816"
                           yFract="0.24663507"
                           z3="4.13094"
                           zFract="0.18591089"/>
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                           xFract="0.25539929"
                           y3="2.03013"
                           yFract="0.24053673"
                           z3="9.09416"
                           zFract="0.40927813"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.07657"
                           xFract="0.48300592"
                           y3="1.95245"
                           yFract="0.23133294"
                           z3="6.40995"
                           zFract="0.2884766"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74761967"
                           y3="0.03284"
                           yFract="0.003891"
                           z3="6.4505"
                           zFract="0.29030153"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49554858"
                           y3="0.01989"
                           yFract="0.00235664"
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                           zFract="0.19344239"/>
                     <atom elementType="O"
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                           xFract="0.50500948"
                           y3="0.05599"
                           yFract="0.00663389"
                           z3="8.41932"
                           zFract="0.37890729"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32684"
                           xFract="0.74962559"
                           y3="2.07711"
                           yFract="0.24610308"
                           z3="4.2740"
                           zFract="0.19234923"/>
                     <atom elementType="O"
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                           x3="6.27268"
                           xFract="0.74320853"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="8.55716"
                           zFract="0.38511071"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="H"
                           id="a1"
                           x3="2.19142"
                           xFract="0.25964692"
                           y3="2.15019"
                           yFract="0.25476185"
                           z3="10.06598"
                           zFract="0.4530144"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2833"
                           xFract="0.5075"
                           y3="2.15352"
                           yFract="0.2551564"
                           z3="8.43539"
                           zFract="0.37963051"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19798"
                           xFract="0.497391"
                           y3="-0.00064"
                           yFract="-0.00007583"
                           z3="6.36946"
                           zFract="0.28665437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00387"
                           xFract="0.00045853"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="4.22304"
                           zFract="0.19005581"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10453"
                           xFract="0.2493519"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="4.20939"
                           zFract="0.18944149"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14669"
                           xFract="0.25434716"
                           y3="4.33156"
                           yFract="0.51321801"
                           z3="8.49612"
                           zFract="0.38236364"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31517"
                           xFract="0.74824289"
                           y3="0.01133"
                           yFract="0.00134242"
                           z3="8.49447"
                           zFract="0.38228938"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01062"
                           xFract="0.00125829"
                           y3="2.1074"
                           yFract="0.24969194"
                           z3="4.24292"
                           zFract="0.1909505"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04408"
                           xFract="-0.00522275"
                           y3="6.33246"
                           yFract="0.75029147"
                           z3="8.50139"
                           zFract="0.38260081"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02329"
                           xFract="-0.00275948"
                           y3="4.21784"
                           yFract="0.49974408"
                           z3="6.40651"
                           zFract="0.28832178"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20892"
                           xFract="0.4986872"
                           y3="6.35393"
                           yFract="0.75283531"
                           z3="4.20611"
                           zFract="0.18929388"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1356"
                           xFract="0.25303318"
                           y3="6.34271"
                           yFract="0.75150592"
                           z3="6.36139"
                           zFract="0.28629118"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20496"
                           xFract="0.49821801"
                           y3="2.10752"
                           yFract="0.24970616"
                           z3="4.23438"
                           zFract="0.19056616"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14286"
                           xFract="0.25389336"
                           y3="-0.02262"
                           yFract="-0.00268009"
                           z3="8.47046"
                           zFract="0.38120882"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2169"
                           xFract="0.4996327"
                           y3="6.33909"
                           yFract="0.75107701"
                           z3="8.65936"
                           zFract="0.38971017"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11523"
                           xFract="0.25061967"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="6.31776"
                           zFract="0.28432763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24512"
                           xFract="0.5029763"
                           y3="4.25492"
                           yFract="0.50413744"
                           z3="6.42416"
                           zFract="0.28911611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32107"
                           xFract="0.74894194"
                           y3="4.22791"
                           yFract="0.5009372"
                           z3="8.68827"
                           zFract="0.39101125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31052"
                           xFract="0.74769194"
                           y3="2.14191"
                           yFract="0.25378081"
                           z3="6.41117"
                           zFract="0.2885315"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01464"
                           xFract="-0.0017346"
                           y3="-0.01291"
                           yFract="-0.00152962"
                           z3="6.35678"
                           zFract="0.28608371"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33751"
                           xFract="0.75088981"
                           y3="4.23194"
                           yFract="0.50141469"
                           z3="4.22032"
                           zFract="0.18993339"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31864"
                           xFract="0.74865403"
                           y3="-0.00061"
                           yFract="-0.00007227"
                           z3="4.25334"
                           zFract="0.19141944"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10445"
                           xFract="0.24934242"
                           y3="4.2206"
                           yFract="0.50007109"
                           z3="4.20525"
                           zFract="0.18925518"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26706"
                           xFract="0.74254265"
                           y3="6.29136"
                           yFract="0.7454218"
                           z3="6.44213"
                           zFract="0.28992484"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07565"
                           xFract="-0.00896327"
                           y3="2.12454"
                           yFract="0.25172275"
                           z3="8.47984"
                           zFract="0.38163096"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.12029"
                           xFract="0.01425237"
                           y3="2.13284"
                           yFract="0.25270616"
                           z3="6.38146"
                           zFract="0.28719442"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10075"
                           xFract="0.24890403"
                           y3="0.01466"
                           yFract="0.00173697"
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                           zFract="0.28935824"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00124763"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="4.22182"
                           zFract="0.1900009"/>
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                           xFract="-0.001641"
                           y3="0.02471"
                           yFract="0.00292773"
                           z3="8.58997"
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
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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>
                  <atomArray>
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                           xFract="0.2596019"
                           y3="2.14892"
                           yFract="0.25461137"
                           z3="10.06781"
                           zFract="0.45309676"/>
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                           xFract="0.50747393"
                           y3="2.15311"
                           yFract="0.25510782"
                           z3="8.43698"
                           zFract="0.37970207"/>
                     <atom elementType="Ni"
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                           x3="4.19828"
                           xFract="0.49742654"
                           y3="0.0010"
                           yFract="0.00011848"
                           z3="6.3704"
                           zFract="0.28669667"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00361"
                           xFract="0.00042773"
                           y3="6.33184"
                           yFract="0.75021801"
                           z3="4.22334"
                           zFract="0.19006931"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10466"
                           xFract="0.2493673"
                           y3="0.0135"
                           yFract="0.00159953"
                           z3="4.20991"
                           zFract="0.1894649"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14599"
                           xFract="0.25426422"
                           y3="4.33263"
                           yFract="0.51334479"
                           z3="8.49764"
                           zFract="0.38243204"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3153"
                           xFract="0.74825829"
                           y3="0.01132"
                           yFract="0.00134123"
                           z3="8.49588"
                           zFract="0.38235284"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01054"
                           xFract="0.00124882"
                           y3="2.10756"
                           yFract="0.2497109"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04439"
                           xFract="-0.00525948"
                           y3="6.33278"
                           yFract="0.75032938"
                           z3="8.50264"
                           zFract="0.38265707"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02333"
                           xFract="-0.00276422"
                           y3="4.21811"
                           yFract="0.49977607"
                           z3="6.40721"
                           zFract="0.28835329"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20849"
                           xFract="0.49863626"
                           y3="6.35408"
                           yFract="0.75285308"
                           z3="4.2069"
                           zFract="0.18932943"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13573"
                           xFract="0.25304858"
                           y3="6.34304"
                           yFract="0.75154502"
                           z3="6.3627"
                           zFract="0.28635014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20483"
                           xFract="0.49820261"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="4.23521"
                           zFract="0.19060351"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1434"
                           xFract="0.25395735"
                           y3="-0.02302"
                           yFract="-0.00272749"
                           z3="8.4726"
                           zFract="0.38130513"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21709"
                           xFract="0.49965521"
                           y3="6.33985"
                           yFract="0.75116706"
                           z3="8.66184"
                           zFract="0.38982178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="2.11557"
                           xFract="0.25065995"
                           y3="2.12509"
                           yFract="0.25178791"
                           z3="6.31897"
                           zFract="0.28438209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24532"
                           xFract="0.5030"
                           y3="4.25566"
                           yFract="0.50422512"
                           z3="6.42588"
                           zFract="0.28919352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32076"
                           xFract="0.74890521"
                           y3="4.22822"
                           yFract="0.50097393"
                           z3="8.68897"
                           zFract="0.39104275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30985"
                           xFract="0.74761256"
                           y3="2.14214"
                           yFract="0.25380806"
                           z3="6.41219"
                           zFract="0.28857741"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="-0.01419"
                           xFract="-0.00168128"
                           y3="-0.01313"
                           yFract="-0.00155569"
                           z3="6.3578"
                           zFract="0.28612961"/>
                     <atom elementType="Zn"
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                           x3="6.33752"
                           xFract="0.750891"
                           y3="4.23233"
                           yFract="0.5014609"
                           z3="4.22121"
                           zFract="0.18997345"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31877"
                           xFract="0.74866943"
                           y3="-0.00004"
                           yFract="-0.00000474"
                           z3="4.25388"
                           zFract="0.19144374"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10467"
                           xFract="0.24936848"
                           y3="4.22094"
                           yFract="0.50011137"
                           z3="4.20638"
                           zFract="0.18930603"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26748"
                           xFract="0.74259242"
                           y3="6.29099"
                           yFract="0.74537796"
                           z3="6.44279"
                           zFract="0.28995455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.0753"
                           xFract="-0.0089218"
                           y3="2.12456"
                           yFract="0.25172512"
                           z3="8.48061"
                           zFract="0.38166562"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.12045"
                           xFract="0.01427133"
                           y3="2.13319"
                           yFract="0.25274763"
                           z3="6.38265"
                           zFract="0.28724797"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a69" order="S"/>
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                     <bond atomRefs2="a33 a47" order="S"/>
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                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="H"
                           id="a1"
                           x3="2.18999"
                           xFract="0.25947749"
                           y3="2.14538"
                           yFract="0.25419194"
                           z3="10.07291"
                           zFract="0.45332628"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28248"
                           xFract="0.50740284"
                           y3="2.15199"
                           yFract="0.25497512"
                           z3="8.44141"
                           zFract="0.37990144"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19911"
                           xFract="0.49752488"
                           y3="0.00559"
                           yFract="0.00066232"
                           z3="6.37304"
                           zFract="0.28681548"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0029"
                           xFract="0.0003436"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="4.22417"
                           zFract="0.19010666"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10502"
                           xFract="0.24940995"
                           y3="0.01328"
                           yFract="0.00157346"
                           z3="4.21137"
                           zFract="0.1895306"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14406"
                           xFract="0.25403555"
                           y3="4.33561"
                           yFract="0.51369787"
                           z3="8.50188"
                           zFract="0.38262286"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31568"
                           xFract="0.74830332"
                           y3="0.01127"
                           yFract="0.00133531"
                           z3="8.49981"
                           zFract="0.3825297"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="4.24581"
                           zFract="0.19108056"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04525"
                           xFract="-0.00536137"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="8.50611"
                           zFract="0.38281323"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02342"
                           xFract="-0.00277488"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="6.40918"
                           zFract="0.28844194"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20727"
                           xFract="0.49849171"
                           y3="6.35453"
                           yFract="0.7529064"
                           z3="4.20909"
                           zFract="0.18942799"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13612"
                           xFract="0.25309479"
                           y3="6.34396"
                           yFract="0.75165403"
                           z3="6.36635"
                           zFract="0.2865144"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20446"
                           xFract="0.49815877"
                           y3="2.10983"
                           yFract="0.24997986"
                           z3="4.23753"
                           zFract="0.19070792"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1449"
                           xFract="0.25413507"
                           y3="-0.02413"
                           yFract="-0.002859"
                           z3="8.47854"
                           zFract="0.38157246"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21762"
                           xFract="0.49971801"
                           y3="6.34198"
                           yFract="0.75141943"
                           z3="8.66874"
                           zFract="0.39013231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11651"
                           xFract="0.25077133"
                           y3="2.12698"
                           yFract="0.25201185"
                           z3="6.32235"
                           zFract="0.2845342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24588"
                           xFract="0.50306635"
                           y3="4.2577"
                           yFract="0.50446682"
                           z3="6.43066"
                           zFract="0.28940864"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3199"
                           xFract="0.74880332"
                           y3="4.22907"
                           yFract="0.50107464"
                           z3="8.69092"
                           zFract="0.39113051"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30797"
                           xFract="0.74738981"
                           y3="2.14278"
                           yFract="0.25388389"
                           z3="6.41503"
                           zFract="0.28870522"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01295"
                           xFract="-0.00153436"
                           y3="-0.01373"
                           yFract="-0.00162678"
                           z3="6.36064"
                           zFract="0.28625743"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33757"
                           xFract="0.75089692"
                           y3="4.2334"
                           yFract="0.50158768"
                           z3="4.22368"
                           zFract="0.19008461"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31914"
                           xFract="0.74871327"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="4.25538"
                           zFract="0.19151125"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10529"
                           xFract="0.24944194"
                           y3="4.22188"
                           yFract="0.50022275"
                           z3="4.20951"
                           zFract="0.18944689"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26865"
                           xFract="0.74273104"
                           y3="6.28998"
                           yFract="0.74525829"
                           z3="6.44462"
                           zFract="0.2900369"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07431"
                           xFract="-0.0088045"
                           y3="2.12463"
                           yFract="0.25173341"
                           z3="8.48273"
                           zFract="0.38176103"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12089"
                           xFract="0.01432346"
                           y3="2.13417"
                           yFract="0.25286374"
                           z3="6.38596"
                           zFract="0.28739694"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10197"
                           xFract="0.24904858"
                           y3="0.01467"
                           yFract="0.00173815"
                           z3="6.43584"
                           zFract="0.28964176"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00891"
                           xFract="0.00105569"
                           y3="0.00903"
                           yFract="0.00106991"
                           z3="4.22577"
                           zFract="0.19017867"/>
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                           id="a48"
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                           xFract="-0.00158175"
                           y3="0.02465"
                           yFract="0.00292062"
                           z3="8.59862"
                           zFract="0.3869766"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24976066"
                           y3="2.08256"
                           yFract="0.24674882"
                           z3="4.13407"
                           zFract="0.18605176"/>
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                           xFract="0.25558057"
                           y3="2.02567"
                           yFract="0.24000829"
                           z3="9.10107"
                           zFract="0.40958911"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.48300592"
                           y3="1.95031"
                           yFract="0.23107938"
                           z3="6.41569"
                           zFract="0.28873492"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74765521"
                           y3="0.03326"
                           yFract="0.00394076"
                           z3="6.45617"
                           zFract="0.29055671"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4956955"
                           y3="0.01937"
                           yFract="0.00229502"
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                           zFract="0.1934964"/>
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                           xFract="0.50517299"
                           y3="0.05598"
                           yFract="0.0066327"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32711"
                           xFract="0.74965758"
                           y3="2.0796"
                           yFract="0.2463981"
                           z3="4.27765"
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                           x3="6.2716"
                           xFract="0.74308057"
                           y3="2.12427"
                           yFract="0.25169076"
                           z3="8.55669"
                           zFract="0.38508956"/>
                     <atom elementType="O"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="H"
                           id="a1"
                           x3="2.18955"
                           xFract="0.25942536"
                           y3="2.14421"
                           yFract="0.25405332"
                           z3="10.07203"
                           zFract="0.45328668"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.28197"
                           xFract="0.50734242"
                           y3="2.15151"
                           yFract="0.25491825"
                           z3="8.44274"
                           zFract="0.3799613"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19927"
                           xFract="0.49754384"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="6.37384"
                           zFract="0.28685149"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00281"
                           xFract="0.00033294"
                           y3="6.33196"
                           yFract="0.75023223"
                           z3="4.22452"
                           zFract="0.19012241"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10514"
                           xFract="0.24942417"
                           y3="0.01352"
                           yFract="0.0016019"
                           z3="4.21191"
                           zFract="0.18955491"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14385"
                           xFract="0.25401066"
                           y3="4.33604"
                           yFract="0.51374882"
                           z3="8.50299"
                           zFract="0.38267282"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31606"
                           xFract="0.74834834"
                           y3="0.01134"
                           yFract="0.0013436"
                           z3="8.50081"
                           zFract="0.38257471"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01056"
                           xFract="0.00125118"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="4.24648"
                           zFract="0.19111071"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04567"
                           xFract="-0.00541114"
                           y3="6.33402"
                           yFract="0.7504763"
                           z3="8.50755"
                           zFract="0.38287804"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02345"
                           xFract="-0.00277844"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="6.40978"
                           zFract="0.28846895"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20715"
                           xFract="0.49847749"
                           y3="6.35459"
                           yFract="0.75291351"
                           z3="4.20904"
                           zFract="0.18942574"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1365"
                           xFract="0.25313981"
                           y3="6.34416"
                           yFract="0.75167773"
                           z3="6.36716"
                           zFract="0.28655086"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20445"
                           xFract="0.49815758"
                           y3="2.11001"
                           yFract="0.25000118"
                           z3="4.23793"
                           zFract="0.19072592"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14499"
                           xFract="0.25414573"
                           y3="-0.02427"
                           yFract="-0.00287559"
                           z3="8.47969"
                           zFract="0.38162421"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21784"
                           xFract="0.49974408"
                           y3="6.34231"
                           yFract="0.75145853"
                           z3="8.67051"
                           zFract="0.39021197"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11509"
                           xFract="0.25060308"
                           y3="2.12715"
                           yFract="0.25203199"
                           z3="6.32333"
                           zFract="0.28457831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24624"
                           xFract="0.503109"
                           y3="4.2583"
                           yFract="0.50453791"
                           z3="6.4318"
                           zFract="0.28945995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31962"
                           xFract="0.74877014"
                           y3="4.22944"
                           yFract="0.50111848"
                           z3="8.69161"
                           zFract="0.39116157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3077"
                           xFract="0.74735782"
                           y3="2.14327"
                           yFract="0.25394194"
                           z3="6.41564"
                           zFract="0.28873267"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01262"
                           xFract="-0.00149526"
                           y3="-0.01336"
                           yFract="-0.00158294"
                           z3="6.36149"
                           zFract="0.28629568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33745"
                           xFract="0.7508827"
                           y3="4.23372"
                           yFract="0.50162559"
                           z3="4.22412"
                           zFract="0.19010441"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31904"
                           xFract="0.74870142"
                           y3="0.00171"
                           yFract="0.00020261"
                           z3="4.25587"
                           zFract="0.1915333"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10544"
                           xFract="0.24945972"
                           y3="4.22213"
                           yFract="0.50025237"
                           z3="4.21006"
                           zFract="0.18947165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26861"
                           xFract="0.7427263"
                           y3="6.29003"
                           yFract="0.74526422"
                           z3="6.44542"
                           zFract="0.29007291"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.07417"
                           xFract="-0.00878791"
                           y3="2.12453"
                           yFract="0.25172156"
                           z3="8.48287"
                           zFract="0.38176733"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.1218"
                           xFract="0.01443128"
                           y3="2.13432"
                           yFract="0.25288152"
                           z3="6.38704"
                           zFract="0.28744554"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10232"
                           xFract="0.24909005"
                           y3="0.01488"
                           yFract="0.00176303"
                           z3="6.43712"
                           zFract="0.28969937"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00102607"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="4.22641"
                           zFract="0.19020747"/>
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                           xFract="-0.00157701"
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                           yFract="0.00292654"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25937085"
                           y3="2.14336"
                           yFract="0.25395261"
                           z3="10.07435"
                           zFract="0.45339109"/>
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                           xFract="0.5072263"
                           y3="2.15087"
                           yFract="0.25484242"
                           z3="8.44449"
                           zFract="0.38004005"/>
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                           x3="4.19939"
                           xFract="0.49755806"
                           y3="0.0026"
                           yFract="0.00030806"
                           z3="6.37497"
                           zFract="0.28690234"/>
                     <atom elementType="Ni"
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                           x3="0.00281"
                           xFract="0.00033294"
                           y3="6.33213"
                           yFract="0.75025237"
                           z3="4.22512"
                           zFract="0.19014941"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="0.01407"
                           yFract="0.00166706"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.14395"
                           xFract="0.25402251"
                           y3="4.3362"
                           yFract="0.51376777"
                           z3="8.5043"
                           zFract="0.38273177"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3167"
                           xFract="0.74842417"
                           y3="0.01154"
                           yFract="0.0013673"
                           z3="8.50197"
                           zFract="0.38262691"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01104"
                           xFract="0.00130806"
                           y3="2.10845"
                           yFract="0.24981635"
                           z3="4.24725"
                           zFract="0.19114536"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.04627"
                           xFract="-0.00548223"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="8.50968"
                           zFract="0.3829739"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02342"
                           xFract="-0.00277488"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="6.4106"
                           zFract="0.28850585"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20721"
                           xFract="0.4984846"
                           y3="6.35465"
                           yFract="0.75292062"
                           z3="4.20846"
                           zFract="0.18939964"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.13711"
                           xFract="0.25321209"
                           y3="6.34434"
                           yFract="0.75169905"
                           z3="6.36801"
                           zFract="0.28658911"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20447"
                           xFract="0.49815995"
                           y3="2.10993"
                           yFract="0.24999171"
                           z3="4.23827"
                           zFract="0.19074122"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.14483"
                           xFract="0.25412678"
                           y3="-0.02418"
                           yFract="-0.00286493"
                           z3="8.48073"
                           zFract="0.38167102"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.21812"
                           xFract="0.49977725"
                           y3="6.34244"
                           yFract="0.75147393"
                           z3="8.67247"
                           zFract="0.39030018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11261"
                           xFract="0.25030924"
                           y3="2.12703"
                           yFract="0.25201777"
                           z3="6.32451"
                           zFract="0.28463141"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24678"
                           xFract="0.50317299"
                           y3="4.25893"
                           yFract="0.50461256"
                           z3="6.43301"
                           zFract="0.2895144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31925"
                           xFract="0.7487263"
                           y3="4.22996"
                           yFract="0.50118009"
                           z3="8.69263"
                           zFract="0.39120747"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30758"
                           xFract="0.7473436"
                           y3="2.1441"
                           yFract="0.25404028"
                           z3="6.41626"
                           zFract="0.28876058"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
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                           xFract="-0.00145972"
                           y3="-0.01253"
                           yFract="-0.0014846"
                           z3="6.36255"
                           zFract="0.28634338"/>
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                           x3="6.33719"
                           xFract="0.7508519"
                           y3="4.23414"
                           yFract="0.50167536"
                           z3="4.2244"
                           zFract="0.19011701"/>
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                           id="a35"
                           x3="6.31876"
                           xFract="0.74866825"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="4.25653"
                           zFract="0.19156301"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.24947986"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="4.21035"
                           zFract="0.1894847"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.2683"
                           xFract="0.74268957"
                           y3="6.29044"
                           yFract="0.7453128"
                           z3="6.4467"
                           zFract="0.29013051"/>
                     <atom elementType="Zn"
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                           xFract="-0.00878318"
                           y3="2.12438"
                           yFract="0.25170379"
                           z3="8.48286"
                           zFract="0.38176688"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.12325"
                           xFract="0.01460308"
                           y3="2.13433"
                           yFract="0.2528827"
                           z3="6.38832"
                           zFract="0.28750315"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a17 a71" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="81">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 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.003 0.002 -0.001 -0.000 -0.000 0.003 0.003 0.004 0.005 0.009 0.002 0.000 -0.001 0.001 0.001 0.001 0.001 0.002 0.000 0.005 -0.004 0.005 -0.005 0.008 0.002 -0.005 0.010 0.003 0.016 -0.001 0.003 0.003 -0.000 0.006 0.004 -0.002 0.000 0.003 0.002 -0.001 0.001 0.002 0.013 0.013 0.006 0.010 0.004 0.004 0.005 0.005 0.004 0.010 0.014 0.010 0.010 0.012 0.009 0.006 -0.000 0.008 0.013 0.004 0.004 0.007 0.004 0.005 0.002 0.008 0.013 0.004 0.013 0.002 0.006 -0.002 0.004 -0.001 0.003 0.010 0.009 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.011 0.000 -0.001 -0.000 0.001 0.018 0.005 0.004 0.011 0.007 0.002 -0.000 -0.001 0.002 0.002 0.003 0.003 0.005 0.001 0.005 -0.002 0.004 0.002 0.008 -0.003 -0.005 0.006 0.002 0.010 0.002 0.004 0.005 0.002 0.012 0.007 -0.001 0.001 0.004 0.004 0.008 0.015 0.081 0.182 0.155 0.081 0.113 0.047 0.064 0.062 0.032 0.057 0.176 0.201 0.143 0.176 0.091 0.103 0.084 -0.006 0.040 0.192 0.046 0.045 0.121 0.092 0.061 0.007 0.160 0.147 0.042 0.140 -0.011 0.075 -0.055 0.095 -0.028 -0.042 0.156 0.105 -0.030</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.319 0.986 1.509 1.419 1.435 1.357 1.536 1.481 1.348 1.271 0.001 -0.000 -0.001 0.001 0.000 0.001 0.001 0.002 0.000 0.001 0.533 -0.314 0.534 -0.171 0.471 0.185 -0.065 -0.427 -0.298 -0.137 0.003 0.008 0.006 0.020 0.010 0.001 -0.002 0.004 0.006 0.019 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="81">0.001 1.333 0.988 1.507 1.418 1.436 1.378 1.544 1.489 1.364 1.288 0.005 0.000 -0.003 0.004 0.003 0.005 0.005 0.010 0.002 0.012 0.527 -0.305 0.531 -0.155 0.470 0.175 -0.049 -0.422 -0.272 -0.136 0.010 0.017 0.009 0.039 0.021 -0.003 -0.001 0.011 0.012 0.026 0.015 0.083 0.195 0.167 0.087 0.123 0.051 0.068 0.067 0.038 0.061 0.186 0.215 0.153 0.186 0.102 0.112 0.091 -0.006 0.048 0.205 0.050 0.049 0.128 0.096 0.066 0.009 0.169 0.160 0.046 0.153 -0.008 0.081 -0.057 0.098 -0.029 -0.039 0.166 0.113 -0.029</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.343</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.365</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.054</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.762</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.92802055</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.91542154</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.92172105</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4515</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6105742E-03</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="H"
                        id="a1"
                        x3="2.1889"
                        xFract="0.25934834"
                        y3="2.14301"
                        yFract="0.25391114"
                        z3="10.07532"
                        zFract="0.45343474"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.28058"
                        xFract="0.50717773"
                        y3="2.1506"
                        yFract="0.25481043"
                        z3="8.44522"
                        zFract="0.38007291"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.19944"
                        xFract="0.49756398"
                        y3="0.00165"
                        yFract="0.0001955"
                        z3="6.37544"
                        zFract="0.28692349"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.00281"
                        xFract="0.00033294"
                        y3="6.33219"
                        yFract="0.75025948"
                        z3="4.22537"
                        zFract="0.19016067"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1053"
                        xFract="0.24944313"
                        y3="0.0143"
                        yFract="0.00169431"
                        z3="4.21293"
                        zFract="0.18960081"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.14399"
                        xFract="0.25402725"
                        y3="4.33626"
                        yFract="0.51377488"
                        z3="8.50485"
                        zFract="0.38275653"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.31697"
                        xFract="0.74845616"
                        y3="0.01163"
                        yFract="0.00137796"
                        z3="8.50246"
                        zFract="0.38264896"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.01124"
                        xFract="0.00133175"
                        y3="2.10856"
                        yFract="0.24982938"
                        z3="4.24756"
                        zFract="0.19115932"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="-0.04652"
                        xFract="-0.00551185"
                        y3="6.33477"
                        yFract="0.75056517"
                        z3="8.51057"
                        zFract="0.38301395"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="-0.02341"
                        xFract="-0.0027737"
                        y3="4.21906"
                        yFract="0.49988863"
                        z3="6.41094"
                        zFract="0.28852115"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.20724"
                        xFract="0.49848815"
                        y3="6.35467"
                        yFract="0.75292299"
                        z3="4.20822"
                        zFract="0.18938884"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.13737"
                        xFract="0.25324289"
                        y3="6.34441"
                        yFract="0.75170735"
                        z3="6.36837"
                        zFract="0.28660531"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.20449"
                        xFract="0.49816232"
                        y3="2.10989"
                        yFract="0.24998697"
                        z3="4.23841"
                        zFract="0.19074752"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="2.14476"
                        xFract="0.25411848"
                        y3="-0.02415"
                        yFract="-0.00286137"
                        z3="8.48116"
                        zFract="0.38169037"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.21824"
                        xFract="0.49979147"
                        y3="6.34249"
                        yFract="0.75147986"
                        z3="8.67328"
                        zFract="0.39033663"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.11157"
                        xFract="0.25018602"
                        y3="2.12698"
                        yFract="0.25201185"
                        z3="6.3250"
                        zFract="0.28465347"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2470"
                        xFract="0.50319905"
                        y3="4.2592"
                        yFract="0.50464455"
                        z3="6.43352"
                        zFract="0.28953735"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.31909"
                        xFract="0.74870735"
                        y3="4.23018"
                        yFract="0.50120616"
                        z3="8.69306"
                        zFract="0.39122682"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.30753"
                        xFract="0.74733768"
                        y3="2.14444"
                        yFract="0.25408057"
                        z3="6.41652"
                        zFract="0.28877228"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="-0.01219"
                        xFract="-0.00144431"
                        y3="-0.01218"
                        yFract="-0.00144313"
                        z3="6.3630"
                        zFract="0.28636364"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.33708"
                        xFract="0.75083886"
                        y3="4.23431"
                        yFract="0.5016955"
                        z3="4.22451"
                        zFract="0.19012196"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.31864"
                        xFract="0.74865403"
                        y3="0.00162"
                        yFract="0.00019194"
                        z3="4.25681"
                        zFract="0.19157561"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.10567"
                        xFract="0.24948697"
                        y3="4.22251"
                        yFract="0.50029739"
                        z3="4.21047"
                        zFract="0.1894901"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.26817"
                        xFract="0.74267417"
                        y3="6.29061"
                        yFract="0.74533294"
                        z3="6.44723"
                        zFract="0.29015437"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="-0.07411"
                        xFract="-0.00878081"
                        y3="2.12432"
                        yFract="0.25169668"
                        z3="8.48285"
                        zFract="0.38176643"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.12386"
                        xFract="0.01467536"
                        y3="2.13434"
                        yFract="0.25288389"
                        z3="6.38886"
                        zFract="0.28752745"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.10295"
                        xFract="0.24916469"
                        y3="0.01557"
                        yFract="0.00184479"
                        z3="6.43918"
                        zFract="0.28979208"/>
                  <atom elementType="O"
                        id="a46"
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</module>
